ChemSpider 2D Image | 2,5-Dioxo-3-pyrrolidinyl N'-(4-methoxybenzyl)-N-phenylcarbamimidothioate | C19H19N3O3S

2,5-Dioxo-3-pyrrolidinyl N'-(4-methoxybenzyl)-N-phenylcarbamimidothioate

  • Molecular FormulaC19H19N3O3S
  • Average mass369.438 Da
  • Monoisotopic mass369.114716 Da
  • ChemSpider ID2142418

More details:

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

2,5-Dioxo-3-pyrrolidinyl N'-(4-methoxybenzyl)-N-phenylcarbamimidothioate [ACD/IUPAC Name]
2,5-Dioxo-3-pyrrolidinyl-N'-(4-methoxybenzyl)-N-phenylcarbamimidothioat [German] [ACD/IUPAC Name]
carbamimidothioic acid, N-[(4-methoxyphenyl)methyl]-N'-phenyl-, 2,5-dioxo-3-pyrrolidinyl ester
Carbamimidothioic acid, N'-[(4-methoxyphenyl)methyl]-N-phenyl-, 2,5-dioxo-3-pyrrolidinyl ester [ACD/Index Name]
N'-(4-Méthoxybenzyl)-N-phénylcarbamimidothioate de 2,5-dioxo-3-pyrrolidinyle [French] [ACD/IUPAC Name]
N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioic acid (2,5-dioxo-3-pyrrolidinyl) ester
(2,5-dioxopyrrolidin-3-yl) N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate
(2,5-DIOXOPYRROLIDIN-3-YL) N-[(4-METHOXYPHENYL)METHYL]-N'-PHENYLCARBAMIMIDOTHIOATE
2-(2,5-Dioxo-pyrrolidin-3-yl)-1-(4-methoxy-benzyl)-3-phenyl-isothiourea
2,5-dioxo-3-pyrrolidinyl N-(4-methoxybenzyl)-N'-phenylimidothiocarbamate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1825/0077066 [DBID]
BAS 01157414 [DBID]
ChemDiv3_007198 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.647
Molar Refractivity: 102.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 124.46
ACD/KOC (pH 5.5): 1079.76
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 112.42
ACD/KOC (pH 7.4): 975.28
Polar Surface Area: 105 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 51.7±7.0 dyne/cm
Molar Volume: 281.7±7.0 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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.76E-015  (Modified Grain method)
    Subcooled liquid VP: 4.55E-012 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):  11.2
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.372 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.83E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.934E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -15.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5979
   Biowin2 (Non-Linear Model)     :   0.4758
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2117  (months      )
   Biowin4 (Primary Survey Model) :   3.2884  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2986
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0719
 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):  6.07E-010 Pa (4.55E-012 mm Hg)
  Log Koa (Koawin est  ): 18.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.95E+003 
       Octanol/air (Koa) model:  1.46E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.8958 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.190 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    :  1.497E+004
      Log Koc:  4.175 

 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 = 1.667 (BCF = 46.42)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  4.83E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.33E+014  hours   (9.708E+012 days)
    Half-Life from Model Lake : 2.542E+015  hours   (1.059E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       9.55e-006       2.38         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.308           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

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