ChemSpider 2D Image | O-{4-[(1E)-N-Acetoxyethanimidoyl]phenyl} O,O-diethyl phosphorothioate | C14H20NO5PS

O-{4-[(1E)-N-Acetoxyethanimidoyl]phenyl} O,O-diethyl phosphorothioate

  • Molecular FormulaC14H20NO5PS
  • Average mass345.351 Da
  • Monoisotopic mass345.079987 Da
  • ChemSpider ID7852887

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

O-{4-[(1E)-N-Acetoxyethanimidoyl]phenyl} O,O-diethyl phosphorothioate [ACD/IUPAC Name]
O-{4-[(1E)-N-Acetoxyethanimidoyl]phenyl}-O,O-diethylphosphorothioat [German] [ACD/IUPAC Name]
Phosphorothioate de O-{4-[(1E)-N-acétoxyethanimidoyl]phényle} et de O,O-diéthyle [French] [ACD/IUPAC Name]
Phosphorothioic acid, O-[4-[(1E)-1-[(acetyloxy)imino]ethyl]phenyl] O,O-diethyl ester [ACD/Index Name]
22941-84-0 [RN]
O-(4-(1-((Acetyloxy)imino)ethyl)phenyl) O,O-diethyl phosphorothioate
Phosphorothioic acid, O-(4-(1-((acetyloxy)imino)ethyl)phenyl) O,O-diethyl ester
Phosphorothioic acid, O,O-diethyl ester, O-ester with 4'-hydroxyacetophenone O-aceyloxime
PHOSPHOROTHIOIC ACID,O,O-DIETHYL ESTER,O- ESTER WITH 4'-HYDROXYACETOPHENONE O-ACEYLOXIME
Staufffer R 15201

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-29107 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 403.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 197.6±31.5 °C
Index of Refraction: 1.530
Molar Refractivity: 87.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 595.02
ACD/KOC (pH 5.5): 3369.87
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 595.02
ACD/KOC (pH 7.4): 3369.87
Polar Surface Area: 108 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 40.3±7.0 dyne/cm
Molar Volume: 283.1±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.83E-006  (Modified Grain method)
    Subcooled liquid VP: 7.38E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.509
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.88677 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)
       Nearest analog analysis: pesticides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.31E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.756E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -4.754  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8971
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5897  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8148  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0272
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7151
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000984 Pa (7.38E-006 mm Hg)
  Log Koa (Koawin est  ): 9.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00305 
       Octanol/air (Koa) model:  0.000254 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0992 
       Mackay model           :  0.196 
       Octanol/air (Koa) model:  0.0199 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.1737 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.335 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4884
      Log Koc:  3.689 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.580E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.192  days   
  Kb Half-Life at pH 7:     121.922  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.583 (BCF = 382.9)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.31E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2526  hours   (105.3 days)
    Half-Life from Model Lake : 2.772E+004  hours   (1155 days)

 Removal In Wastewater Treatment:
    Total removal:              43.13  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.104           2.67         1000       
   Water     16              900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  6.93            8.1e+003     0          
     Persistence Time: 1.15e+003 hr

Click to predict properties on the Chemicalize site


Advertisement