ChemSpider 2D Image | 4-Methylphenyl {3-[(diethylcarbamothioyl)sulfanyl]propanoyl}carbamate | C16H22N2O3S2

4-Methylphenyl {3-[(diethylcarbamothioyl)sulfanyl]propanoyl}carbamate

  • Molecular FormulaC16H22N2O3S2
  • Average mass354.487 Da
  • Monoisotopic mass354.107178 Da
  • ChemSpider ID1706309

More details:

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

{3-[(Diéthylcarbamothioyl)sulfanyl]propanoyl}carbamate de 4-méthylphényle [French] [ACD/IUPAC Name]
4-Methylphenyl {3-[(diethylcarbamothioyl)sulfanyl]propanoyl}carbamate [ACD/IUPAC Name]
4-Methylphenyl-{3-[(diethylcarbamothioyl)sulfanyl]propanoyl}carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[3-[[(diethylamino)thioxomethyl]thio]-1-oxopropyl]-, 4-methylphenyl ester [ACD/Index Name]
N-[3-[[diethylamino(sulfanylidene)methyl]thio]-1-oxopropyl]carbamic acid (4-methylphenyl) ester
4-methylphenyl (3-{[(diethylamino)carbonothioyl]thio}propanoyl)carbamate
4-METHYLPHENYL N-{3-[(DIETHYLCARBAMOTHIOYL)SULFANYL]PROPANOYL}CARBAMATE
N-[3-(diethylthiocarbamoylthio)propanoyl]carbamic acid p-tolyl ester

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

MLS000573486 [DBID]
SMR000194988 [DBID]
ZINC02983251 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.585
Molar Refractivity: 97.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 240.90
ACD/KOC (pH 5.5): 1757.89
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 123.00
ACD/KOC (pH 7.4): 897.53
Polar Surface Area: 116 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 291.0±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-011  (Modified Grain method)
    Subcooled liquid VP: 4.62E-009 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):  30.47
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  872.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.837E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -7.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7130
   Biowin2 (Non-Linear Model)     :   0.3921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2942  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4614  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1131
   Biowin6 (MITI Non-Linear Model):   0.0086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0274
 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):  6.16E-007 Pa (4.62E-009 mm Hg)
  Log Koa (Koawin est  ): 10.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.87 
       Octanol/air (Koa) model:  0.00912 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.422 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.2557 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.059 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  193.6
      Log Koc:  2.287 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.422E+005  L/mol-sec
  Kb Half-Life at pH 8:       4.875  seconds
  Kb Half-Life at pH 7:      48.752  seconds

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.357 (BCF = 22.73)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.579E+006  hours   (1.491E+005 days)
    Half-Life from Model Lake : 3.904E+007  hours   (1.627E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       0.0779          2.12         1000       
   Water     19.9            900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  0.226           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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