ChemSpider 2D Image | Methyl 4-({[3-(4-methoxybenzyl)-1-methyl-5-oxo-2-thioxo-4-imidazolidinyl]acetyl}amino)benzoate | C22H23N3O5S

Methyl 4-({[3-(4-methoxybenzyl)-1-methyl-5-oxo-2-thioxo-4-imidazolidinyl]acetyl}amino)benzoate

  • Molecular FormulaC22H23N3O5S
  • Average mass441.500 Da
  • Monoisotopic mass441.135834 Da
  • ChemSpider ID2167147

More details:

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

4-({2-[3-(4-Méthoxybenzyl)-1-méthyl-5-oxo-2-thioxo-4-imidazolidinyl]acétyl}amino)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2-[3-[(4-methoxyphenyl)methyl]-1-methyl-5-oxo-2-thioxo-4-imidazolidinyl]acetyl]amino]-, methyl ester [ACD/Index Name]
Methyl 4-({[3-(4-methoxybenzyl)-1-methyl-5-oxo-2-thioxo-4-imidazolidinyl]acetyl}amino)benzoate [ACD/IUPAC Name]
methyl 4-({[3-(4-methoxybenzyl)-1-methyl-5-oxo-2-thioxoimidazolidin-4-yl]acetyl}amino)benzoate
METHYL 4-(2-{3-[(4-METHOXYPHENYL)METHYL]-1-METHYL-5-OXO-2-SULFANYLIDENEIMIDAZOLIDIN-4-YL}ACETAMIDO)BENZOATE
Methyl-4-({[3-(4-methoxybenzyl)-1-methyl-5-oxo-2-thioxo-4-imidazolidinyl]acetyl}amino)benzoat [German] [ACD/IUPAC Name]
4-{2-[3-(4-Methoxy-benzyl)-1-methyl-5-oxo-2-thioxo-imidazolidin-4-yl]-acetylamino}-benzoic acid methyl ester
473573-94-3 [RN]
benzoic acid, 4-[[[3-[(4-methoxyphenyl)methyl]-1-methyl-5-oxo-2-thioxo-4-imidazolidinyl]acetyl]amino]-, methyl ester
methyl 4-[[2-[3-[(4-methoxyphenyl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

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

AG-690/40721394 [DBID]
BAS 02249213 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.653
    Molar Refractivity: 118.1±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.69
    ACD/LogD (pH 5.5): 2.29
    ACD/BCF (pH 5.5): 32.35
    ACD/KOC (pH 5.5): 419.16
    ACD/LogD (pH 7.4): 2.29
    ACD/BCF (pH 7.4): 32.35
    ACD/KOC (pH 7.4): 419.16
    Polar Surface Area: 120 Å2
    Polarizability: 46.8±0.5 10-24cm3
    Surface Tension: 68.2±5.0 dyne/cm
    Molar Volume: 322.5±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.11E-016  (Modified Grain method)
    Subcooled liquid VP: 4.59E-013 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):  8.402
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.72355 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.842E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -14.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.798
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4739
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1430  (months      )
   Biowin4 (Primary Survey Model) :   4.1331  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3907
   Biowin6 (MITI Non-Linear Model):   0.0692
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4617
 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):  6.12E-011 Pa (4.59E-013 mm Hg)
  Log Koa (Koawin est  ): 16.798
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.9E+004 
       Octanol/air (Koa) model:  1.54E+004 
   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 = 157.9854 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.812 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    :  485.4
      Log Koc:  2.686 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.376 (BCF = 23.76)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.309E+012  hours   (2.629E+011 days)
    Half-Life from Model Lake : 6.882E+013  hours   (2.868E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       0.00418         1.62         1000       
   Water     13.1            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  0.167           1.3e+004     0          
     Persistence Time: 2.38e+003 hr

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