ChemSpider 2D Image | Benzyl (4,4-dimethyl-3-oxopentanoyl)carbamodithioate | C15H19NO2S2

Benzyl (4,4-dimethyl-3-oxopentanoyl)carbamodithioate

  • Molecular FormulaC15H19NO2S2
  • Average mass309.447 Da
  • Monoisotopic mass309.085724 Da
  • ChemSpider ID2334083

More details:

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

(4,4-Diméthyl-3-oxopentanoyl)carbamodithioate de benzyle [French] [ACD/IUPAC Name]
Benzyl (4,4-dimethyl-3-oxopentanoyl)carbamodithioate [ACD/IUPAC Name]
Benzyl-(4,4-dimethyl-3-oxopentanoyl)carbamodithioat [German] [ACD/IUPAC Name]
Carbamodithioic acid, N-(4,4-dimethyl-1,3-dioxopentyl)-, phenylmethyl ester [ACD/Index Name]
178408-12-3 [RN]
Carbamodithioic acid, (4,4-dimethyl-1,3-dioxopentyl)-, phenylmethyl ester
CARBAMODITHIOIC ACID,(4,4-DIMETHYL-1,3-DIOXOPENTYL)-, PHENYLMETHYL ESTER (9CI)
N-[(BENZYLSULFANYL)METHANETHIOYL]-4,4-DIMETHYL-3-OXOPENTANAMIDE
N-benzylsulfanylcarbothioyl-4,4-dimethyl-3-oxo-pentanamide
Phenylmethyl (4,4-dimethyl-1,3-dioxopentyl)carbamodithioate
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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: 87.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 82.59
ACD/KOC (pH 5.5): 819.07
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 64.78
ACD/KOC (pH 7.4): 642.41
Polar Surface Area: 104 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 259.9±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-009  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  25.46
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5699.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.98E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.502E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -9.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7614
   Biowin2 (Non-Linear Model)     :   0.7168
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2485  (months      )
   Biowin4 (Primary Survey Model) :   3.4359  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1396
   Biowin6 (MITI Non-Linear Model):   0.0347
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9369
 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):  1.99E-005 Pa (1.49E-007 mm Hg)
  Log Koa (Koawin est  ): 12.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.151 
       Octanol/air (Koa) model:  0.723 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.845 
       Mackay model           :  0.924 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.4468 E-12 cm3/molecule-sec
      Half-Life =     0.499 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.985 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.884 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  252.5
      Log Koc:  2.402 

 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 = 1.670 (BCF = 46.72)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  9.98E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.032E+008  hours   (4.3E+006 days)
    Half-Life from Model Lake : 1.126E+009  hours   (4.691E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       0.000442        12           1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.314           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

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