CHEMICAL AND PHYSICAL PROPERTIES
| Color/Form | Liquid |
|---|---|
| Boiling Point | BP: 73 °C at 0.005 mm Hg |
| Other Experimental Properties | The affinity constants Ka, and the phophorylation constants, Kp, were determined for a series of homologs of diethyl malaoxon. The Ka values with respect to acetylcholinesterase had the following order succinate diethyl malaoxon, beta-glutarate diethyl malaoxon, alpha-glutarate diethyl malaoxon, and malonate diethyl malaoxon, and ranged from 3.6 to 0.15 mm for the succinate and malonate derivatives, respectively. The descending order of Kp values was alpha-glutarate, malonate, succinate, beta-glutarate, and varied from 77 to 0.5 min. The Ka values for the acetoxon homologs, acetoxon, methyl acetoxon, methyl isopropoxon, methyl propoxon, isopropoxon, and propoxon were of the same order as those of the comparable malaoxon homologs, suggesting that only one carbethoxy group was necessary for initial binding. |
| Chemical Classes | Pesticides -> Organophosphate Insecticides |
COMPUTED DESCRIPTORS
| Molecular Weight | 256.26 g/mol |
|---|---|
| XLogP3 | 0.9 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 9 |
| Exact Mass | 256.05343181 g/mol |
| Monoisotopic Mass | 256.05343181 g/mol |
| Topological Polar Surface Area | 87.1 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 223 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |