ChemSpider 2D Image | Diethyl (1,3-phenylenedicarbamothioyl)biscarbamate | C14H18N4O4S2

Diethyl (1,3-phenylenedicarbamothioyl)biscarbamate

  • Molecular FormulaC14H18N4O4S2
  • Average mass370.447 Da
  • Monoisotopic mass370.076935 Da
  • ChemSpider ID1639725

More details:

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

(1,3-Phénylènedicarbamothioyl)biscarbamate de diéthyle [French] [ACD/IUPAC Name]
Carbamic acid, N,N'-[1,3-phenylenebis(iminocarbonothioyl)]bis-, diethyl ester [ACD/Index Name]
Diethyl (1,3-phenylenedicarbamothioyl)biscarbamate [ACD/IUPAC Name]
Diethyl-(1,3-phenylendicarbamothioyl)biscarbamat [German] [ACD/IUPAC Name]
292825-08-2 [RN]
AC1M3SMO
AGN-PC-0KD8G9
Ambcb7645926
CHEMBL1427411
diethyl {1,3-phenylenebis[imino(thioxomethylene)]}biscarbamate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/32735019 [DBID]
ZINC02840446 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.676
    Molar Refractivity: 98.6±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.42
    ACD/LogD (pH 5.5): 1.75
    ACD/BCF (pH 5.5): 11.66
    ACD/KOC (pH 5.5): 183.76
    ACD/LogD (pH 7.4): -0.30
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.63
    Polar Surface Area: 165 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 71.7±3.0 dyne/cm
    Molar Volume: 262.0±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-009  (Modified Grain method)
    Subcooled liquid VP: 8.65E-008 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):  77.75
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011606 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.18E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.586E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -10.674  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.754
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1506
   Biowin2 (Non-Linear Model)     :   0.9942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1787  (months      )
   Biowin4 (Primary Survey Model) :   4.1114  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0911
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7886
 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):  1.15E-005 Pa (8.65E-008 mm Hg)
  Log Koa (Koawin est  ): 12.754
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.26 
       Octanol/air (Koa) model:  1.39 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.904 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.7010 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.598 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.929 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.71
      Log Koc:  1.679 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.857E-006  L/mol-sec
  Kb Half-Life at pH 8:    2228.240  years  
  Kb Half-Life at pH 7: 2.228E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.902 (BCF = 7.987)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  5.18E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.175E+009  hours   (9.064E+007 days)
    Half-Life from Model Lake : 2.373E+010  hours   (9.888E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       5.24e-005       1.2          1000       
   Water     21.5            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  0.0938          1.3e+004     0          
     Persistence Time: 1.97e+003 hr

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