ChemSpider 2D Image | 2-Oxo-1,2-diphenylethyl diethylcarbamodithioate | C19H21NOS2

2-Oxo-1,2-diphenylethyl diethylcarbamodithioate

  • Molecular FormulaC19H21NOS2
  • Average mass343.506 Da
  • Monoisotopic mass343.106445 Da
  • ChemSpider ID4186816

More details:

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

2-Oxo-1,2-diphenylethyl diethylcarbamodithioate [ACD/IUPAC Name]
2-Oxo-1,2-diphenylethyl-diethylcarbamodithioat [German] [ACD/IUPAC Name]
Carbamodithioic acid, N,N-diethyl-, 2-oxo-1,2-diphenylethyl ester [ACD/Index Name]
Diéthylcarbamodithioate de 2-oxo-1,2-diphényléthyle [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 467.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 236.5±31.5 °C
Index of Refraction: 1.625
Molar Refractivity: 102.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.56
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 3318.90
ACD/KOC (pH 5.5): 11532.41
ACD/LogD (pH 7.4): 4.94
ACD/BCF (pH 7.4): 3318.96
ACD/KOC (pH 7.4): 11532.63
Polar Surface Area: 78 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 291.2±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-008  (Modified Grain method)
    Subcooled liquid VP: 4.55E-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):  14.93
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  92.67 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.057E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -7.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9266
   Biowin2 (Non-Linear Model)     :   0.9077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4149  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5333  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0634
   Biowin6 (MITI Non-Linear Model):   0.0224
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1478
 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):  6.07E-005 Pa (4.55E-007 mm Hg)
  Log Koa (Koawin est  ): 11.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0495 
       Octanol/air (Koa) model:  0.053 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.641 
       Mackay model           :  0.798 
       Octanol/air (Koa) model:  0.809 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.1594 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.244 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.72 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9235
      Log Koc:  3.965 

 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 = 1.765 (BCF = 58.16)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.91E+005  hours   (2.046E+004 days)
    Half-Life from Model Lake : 5.357E+006  hours   (2.232E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       0.0329          2.49         1000       
   Water     12.3            900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  5.71            8.1e+003     0          
     Persistence Time: 1.58e+003 hr


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