ChemSpider 2D Image | Diethyl {2-[(4-chlorophenyl)amino]-1-(methylsulfanyl)-2-thioxoethyl}phosphonate | C13H19ClNO3PS2

Diethyl {2-[(4-chlorophenyl)amino]-1-(methylsulfanyl)-2-thioxoethyl}phosphonate

  • Molecular FormulaC13H19ClNO3PS2
  • Average mass367.852 Da
  • Monoisotopic mass367.023254 Da
  • ChemSpider ID9112713

More details:

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

{2-[(4-Chlorophényl)amino]-1-(méthylsulfanyl)-2-thioxoéthyl}phosphonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl {2-[(4-chlorophenyl)amino]-1-(methylsulfanyl)-2-thioxoethyl}phosphonate [ACD/IUPAC Name]
Diethyl-{2-[(4-chlorphenyl)amino]-1-(methylsulfanyl)-2-thioxoethyl}phosphonat [German] [ACD/IUPAC Name]
Phosphonic acid, P-[2-[(4-chlorophenyl)amino]-1-(methylthio)-2-thioxoethyl]-, diethyl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 446.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 223.5±31.5 °C
Index of Refraction: 1.598
Molar Refractivity: 94.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 310.95
ACD/KOC (pH 5.5): 2117.70
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 309.86
ACD/KOC (pH 7.4): 2110.32
Polar Surface Area: 115 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 53.5±3.0 dyne/cm
Molar Volume: 276.1±3.0 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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-007  (Modified Grain method)
    Subcooled liquid VP: 5.49E-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):  186.3
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  289.38 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.40E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.611E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -10.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6002
   Biowin2 (Non-Linear Model)     :   0.1767
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1255  (months      )
   Biowin4 (Primary Survey Model) :   3.3571  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1671
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8684
 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):  7.32E-005 Pa (5.49E-007 mm Hg)
  Log Koa (Koawin est  ): 12.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.041 
       Octanol/air (Koa) model:  0.327 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.597 
       Mackay model           :  0.766 
       Octanol/air (Koa) model:  0.963 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.4566 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.771 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.682 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.64
      Log Koc:  1.166 

 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 = 0.575 (BCF = 3.754)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  8.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.337E+009  hours   (5.57E+007 days)
    Half-Life from Model Lake : 1.458E+010  hours   (6.076E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       1.84e-005       3.54         1000       
   Water     31              1.44e+003    1000       
   Soil      68.9            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.6e+003 hr

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