ChemSpider 2D Image | Methyl 4-(1,3-dibenzyl-2-imidazolidinyl)benzoate | C25H26N2O2

Methyl 4-(1,3-dibenzyl-2-imidazolidinyl)benzoate

  • Molecular FormulaC25H26N2O2
  • Average mass386.486 Da
  • Monoisotopic mass386.199432 Da
  • ChemSpider ID1013982

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

4-(1,3-Dibenzyl-2-imidazolidinyl)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[1,3-bis(phenylmethyl)-2-imidazolidinyl]-, methyl ester [ACD/Index Name]
Methyl 4-(1,3-dibenzyl-2-imidazolidinyl)benzoate [ACD/IUPAC Name]
Methyl-4-(1,3-dibenzyl-2-imidazolidinyl)benzoat [German] [ACD/IUPAC Name]
4-(1,3-Dibenzyl-imidazolidin-2-yl)-benzoic acid methyl ester
448188-35-0 [RN]
AGN-PC-0K1YG2
AKOS003274769
HMS1543P15
methyl 4-(1,3-dibenzylimidazolidin-2-yl)benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2724/0115725 [DBID]
TimTec1_003513 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 502.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.2±3.0 kJ/mol
    Flash Point: 257.8±30.1 °C
    Index of Refraction: 1.618
    Molar Refractivity: 115.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.08
    ACD/LogD (pH 5.5): 3.97
    ACD/BCF (pH 5.5): 514.17
    ACD/KOC (pH 5.5): 2478.27
    ACD/LogD (pH 7.4): 4.27
    ACD/BCF (pH 7.4): 1035.89
    ACD/KOC (pH 7.4): 4992.89
    Polar Surface Area: 33 Å2
    Polarizability: 45.8±0.5 10-24cm3
    Surface Tension: 50.1±3.0 dyne/cm
    Molar Volume: 329.5±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-010  (Modified Grain method)
    Subcooled liquid VP: 4.02E-008 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):  14.01
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.427 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.56E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.608E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -9.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5834
   Biowin2 (Non-Linear Model)     :   0.6797
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0197  (months      )
   Biowin4 (Primary Survey Model) :   2.9529  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2298
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3426
 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):  5.36E-006 Pa (4.02E-008 mm Hg)
  Log Koa (Koawin est  ): 13.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.56 
       Octanol/air (Koa) model:  7.35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 281.8279 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.326 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.386E+006
      Log Koc:  6.142 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.936E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.135  years  
  Kb Half-Life at pH 7:      11.347  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.393 (BCF = 247.4)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  8.56E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.345E+008  hours   (5.603E+006 days)
    Half-Life from Model Lake : 1.467E+009  hours   (6.112E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.00119         0.911        1000       
   Water     8.69            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  2.74            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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