ChemSpider 2D Image | 1-(2,4-Dimethoxyphenyl)-2,5-dioxo-3-pyrrolidinyl dibutylcarbamodithioate | C21H30N2O4S2

1-(2,4-Dimethoxyphenyl)-2,5-dioxo-3-pyrrolidinyl dibutylcarbamodithioate

  • Molecular FormulaC21H30N2O4S2
  • Average mass438.604 Da
  • Monoisotopic mass438.164703 Da
  • ChemSpider ID4387047

More details:

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

1-(2,4-Dimethoxyphenyl)-2,5-dioxo-3-pyrrolidinyl dibutylcarbamodithioate [ACD/IUPAC Name]
1-(2,4-Dimethoxyphenyl)-2,5-dioxo-3-pyrrolidinyl-dibutylcarbamodithioat [German] [ACD/IUPAC Name]
1-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl dibutylcarbamodithioate
Carbamodithioic acid, N,N-dibutyl-, 1-(2,4-dimethoxyphenyl)-2,5-dioxo-3-pyrrolidinyl ester [ACD/Index Name]
Dibutylcarbamodithioate de 1-(2,4-diméthoxyphényl)-2,5-dioxo-3-pyrrolidinyle [French] [ACD/IUPAC Name]
[1-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N,N-dibutylcarbamodithioate
374771-94-5 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 632.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.5±3.0 kJ/mol
    Flash Point: 336.1±34.3 °C
    Index of Refraction: 1.598
    Molar Refractivity: 120.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 0
    ACD/LogP: 4.01
    ACD/LogD (pH 5.5): 3.74
    ACD/BCF (pH 5.5): 407.12
    ACD/KOC (pH 5.5): 2568.25
    ACD/LogD (pH 7.4): 3.74
    ACD/BCF (pH 7.4): 407.13
    ACD/KOC (pH 7.4): 2568.32
    Polar Surface Area: 116 Å2
    Polarizability: 47.9±0.5 10-24cm3
    Surface Tension: 56.9±5.0 dyne/cm
    Molar Volume: 354.0±5.0 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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.48E-014  (Modified Grain method)
    Subcooled liquid VP: 2.53E-011 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):  6.258
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8701 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.054E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -9.791  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0990
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6636  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1009  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1092
   Biowin6 (MITI Non-Linear Model):   0.0189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0275
 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):  3.37E-009 Pa (2.53E-011 mm Hg)
  Log Koa (Koawin est  ): 12.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  889 
       Octanol/air (Koa) model:  1.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 250.3234 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.513 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1027
      Log Koc:  3.012 

 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 = 1.508 (BCF = 32.19)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.096E+008  hours   (1.29E+007 days)
    Half-Life from Model Lake : 3.378E+009  hours   (1.407E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       0.044           1.03         1000       
   Water     19.6            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.336           8.1e+003     0          
     Persistence Time: 1.05e+003 hr

    Click to predict properties on the Chemicalize site


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