ChemSpider 2D Image | Phosacetim | C14H13Cl2N2O2PS

Phosacetim

  • Molecular FormulaC14H13Cl2N2O2PS
  • Average mass375.210 Da
  • Monoisotopic mass373.981232 Da
  • ChemSpider ID7844636

More details:






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

223-874-7 [EINECS]
4104-14-7 [RN]
7B08Z34L7O
Ethanimidoylphosphoramidothioate de O,O-bis(4-chlorophényle) [French] [ACD/IUPAC Name]
éthanimidoylphosphoramidothioate de O,O-bis(4-chlorophényle)
O,O-Bis(4-chlorophenyl) ethanimidoylphosphoramidothioate [ACD/IUPAC Name]
O,O-Bis(4-chlorphenyl)-ethanimidoylphosphoramidothioat [German] [ACD/IUPAC Name]
Phosacetim [BSI] [ISO] [Wiki]
Phosphoramidothioic acid, N-(1-iminoethyl)-, O,O-bis(4-chlorophenyl) ester [ACD/Index Name]
DRC 714
More...

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

AI3-27854 [DBID]
BAY 38819 [DBID]
Bayer 38819 [DBID]
Caswell No. 091A [DBID]
DRC-714 [DBID]
HSDB 6436 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 441.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 221.1±31.5 °C
Index of Refraction: 1.626
Molar Refractivity: 92.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 1136.56
ACD/KOC (pH 5.5): 5353.19
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 1138.20
ACD/KOC (pH 7.4): 5360.91
Polar Surface Area: 96 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 51.2±7.0 dyne/cm
Molar Volume: 262.3±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-007  (Modified Grain method)
    Subcooled liquid VP: 5.97E-007 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):  1.864
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9542 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 :   4.80E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.026E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -6.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2041
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9568  (months      )
   Biowin4 (Primary Survey Model) :   2.9757  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3256
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8115
 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):  7.96E-005 Pa (5.97E-007 mm Hg)
  Log Koa (Koawin est  ): 11.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0377 
       Octanol/air (Koa) model:  0.165 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.577 
       Mackay model           :  0.751 
       Octanol/air (Koa) model:  0.93 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.2777 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.683 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.664 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.557E+004
      Log Koc:  4.745 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.246 (BCF = 1761)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.8E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.363E+005  hours   (9845 days)
    Half-Life from Model Lake : 2.578E+006  hours   (1.074E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.025           3.36         1000       
   Water     6.59            1.44e+003    1000       
   Soil      67.3            2.88e+003    1000       
   Sediment  26.1            1.3e+004     0          
     Persistence Time: 3.01e+003 hr




                    

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