ChemSpider 2D Image | Methyl 4-[1,3-bis(4-methylphenyl)-2-imidazolidinyl]benzoate | C25H26N2O2

Methyl 4-[1,3-bis(4-methylphenyl)-2-imidazolidinyl]benzoate

  • Molecular FormulaC25H26N2O2
  • Average mass386.486 Da
  • Monoisotopic mass386.199432 Da
  • ChemSpider ID1421416

More details:

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

4-[1,3-Bis(4-méthylphényl)-2-imidazolidinyl]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[1,3-bis(4-methylphenyl)-2-imidazolidinyl]-, methyl ester [ACD/Index Name]
Methyl 4-[1,3-bis(4-methylphenyl)-2-imidazolidinyl]benzoate [ACD/IUPAC Name]
methyl 4-[1,3-bis(4-methylphenyl)imidazolidin-2-yl]benzoate
Methyl-4-[1,3-bis(4-methylphenyl)-2-imidazolidinyl]benzoat [German] [ACD/IUPAC Name]
329211-11-2 [RN]
AC1LYFSM
AC1Q4370
AGN-PC-0K9EM4
HMS658I12
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/33652035 [DBID]
ChemDiv1_025180 [DBID]
ZINC02186660 [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: 572.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.8±3.0 kJ/mol
    Flash Point: 299.8±30.1 °C
    Index of Refraction: 1.610
    Molar Refractivity: 115.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.19
    ACD/LogD (pH 5.5): 5.22
    ACD/BCF (pH 5.5): 5310.20
    ACD/KOC (pH 5.5): 15678.10
    ACD/LogD (pH 7.4): 5.26
    ACD/BCF (pH 7.4): 5879.20
    ACD/KOC (pH 7.4): 17358.05
    Polar Surface Area: 33 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 46.8±3.0 dyne/cm
    Molar Volume: 333.8±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-010  (Modified Grain method)
    Subcooled liquid VP: 4.03E-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):  0.0981
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.07358 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.80E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.297E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -6.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4365
   Biowin2 (Non-Linear Model)     :   0.1556
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8260  (months      )
   Biowin4 (Primary Survey Model) :   2.8060  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0520
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3170
 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):  5.37E-006 Pa (4.03E-008 mm Hg)
  Log Koa (Koawin est  ): 11.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.558 
       Octanol/air (Koa) model:  0.156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  0.926 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 321.5511 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.950 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.297E+005
      Log Koc:  5.518 

 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 = 3.428 (BCF = 2676)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  8.8E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.308E+005  hours   (5450 days)
    Half-Life from Model Lake : 1.427E+006  hours   (5.946E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.51  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       0.0134          0.798        1000       
   Water     6.29            1.44e+003    1000       
   Soil      52.8            2.88e+003    1000       
   Sediment  40.9            1.3e+004     0          
     Persistence Time: 2.72e+003 hr

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