ChemSpider 2D Image | Dimethyl 5-({[3-(2-oxo-1-pyrrolidinyl)propyl]carbamothioyl}amino)isophthalate | C18H23N3O5S

Dimethyl 5-({[3-(2-oxo-1-pyrrolidinyl)propyl]carbamothioyl}amino)isophthalate

  • Molecular FormulaC18H23N3O5S
  • Average mass393.457 Da
  • Monoisotopic mass393.135834 Da
  • ChemSpider ID2200011

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

1,3-Benzenedicarboxylic acid, 5-[[[[3-(2-oxo-1-pyrrolidinyl)propyl]amino]thioxomethyl]amino]-, dimethyl ester [ACD/Index Name]
1,3-dimethyl 5-({[3-(2-oxopyrrolidin-1-yl)propyl]carbamothioyl}amino)benzene-1,3-dicarboxylate
5-({[3-(2-Oxo-1-pyrrolidinyl)propyl]carbamothioyl}amino)isophtalate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 5-({[3-(2-oxo-1-pyrrolidinyl)propyl]carbamothioyl}amino)isophthalate [ACD/IUPAC Name]
Dimethyl 5-({[3-(2-oxopyrrolidin-1-yl)propyl]carbamothioyl}amino)isophthalate
Dimethyl-5-({[3-(2-oxo-1-pyrrolidinyl)propyl]carbamothioyl}amino)isophthalat [German] [ACD/IUPAC Name]
5-{3-[3-(2-Oxo-pyrrolidin-1-yl)-propyl]-thioureido}-isophthalic acid dimethyl ester
dimethyl 5-({[3-(2-oxopyrrolidin-1-yl)propyl]carbamothioyl}amino)benzene-1,3-dicarboxylate
dimethyl 5-[({[3-(2-oxo-1-pyrrolidinyl)propyl]amino}carbonothioyl)amino]isophthalate
dimethyl 5-[({[3-(2-oxopyrrolidin-1-yl)propyl]amino}carbonothioyl)amino]isophthalate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04551113 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 576.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 302.5±32.9 °C
Index of Refraction: 1.612
Molar Refractivity: 104.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 1.73
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 10.68
ACD/KOC (pH 5.5): 189.57
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.68
ACD/KOC (pH 7.4): 189.55
Polar Surface Area: 129 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 60.4±3.0 dyne/cm
Molar Volume: 300.3±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) =  1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.39E-011  (Modified Grain method)
    Subcooled liquid VP: 7.16E-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):  363.3
       log Kow used: 1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  184.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.00E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.681E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (KowWin est)
  Log Kaw used:  -15.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.740
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3289
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5017  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1488  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7152
   Biowin6 (MITI Non-Linear Model):   0.5568
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6835
 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):  9.55E-007 Pa (7.16E-009 mm Hg)
  Log Koa (Koawin est  ): 16.740
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.14 
       Octanol/air (Koa) model:  1.35E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.7626 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.237 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.76
      Log Koc:  1.825 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.341E-002  L/mol-sec
  Kb Half-Life at pH 8:     150.206  days   
  Kb Half-Life at pH 7:       4.112  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.171 (BCF = 1.483)
       log Kow used: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  6E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.936E+014  hours   (8.065E+012 days)
    Half-Life from Model Lake : 2.112E+015  hours   (8.798E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.39e-008       2.47         1000       
   Water     39              900          1000       
   Soil      60.9            1.8e+003     1000       
   Sediment  0.085           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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