ChemSpider 2D Image | 4-(1,3-Diphenyl-2-imidazolidinyl)-2-methoxyphenyl acetate | C24H24N2O3

4-(1,3-Diphenyl-2-imidazolidinyl)-2-methoxyphenyl acetate

  • Molecular FormulaC24H24N2O3
  • Average mass388.459 Da
  • Monoisotopic mass388.178680 Da
  • ChemSpider ID894123

More details:

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

4-(1,3-Diphenyl-2-imidazolidinyl)-2-methoxyphenyl acetate [ACD/IUPAC Name]
4-(1,3-Diphenyl-2-imidazolidinyl)-2-methoxyphenyl-acetat [German] [ACD/IUPAC Name]
4-(1,3-diphenylimidazolidin-2-yl)-2-methoxyphenyl acetate
Acétate de 4-(1,3-diphényl-2-imidazolidinyl)-2-méthoxyphényle [French] [ACD/IUPAC Name]
Phenol, 4-(1,3-diphenyl-2-imidazolidinyl)-2-methoxy-, acetate (ester) [ACD/Index Name]
[4-(1,3-diphenylimidazolidin-2-yl)-2-methoxyphenyl] acetate
303759-16-2 [RN]
Acetic acid 4-(1,3-diphenyl-imidazolidin-2-yl)-2-methoxy-phenyl ester
MFCD00810450

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

A1723/0073396 [DBID]
BIM-0014408.P001 [DBID]
CBMicro_014601 [DBID]
ChemDiv1_025509 [DBID]
MLS000104522 [DBID]
SMR000054457 [DBID]
ZINC00712966 [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: 533.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.9±3.0 kJ/mol
    Flash Point: 276.2±30.1 °C
    Index of Refraction: 1.608
    Molar Refractivity: 112.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.46
    ACD/LogD (pH 5.5): 4.34
    ACD/BCF (pH 5.5): 1148.60
    ACD/KOC (pH 5.5): 5292.34
    ACD/LogD (pH 7.4): 4.37
    ACD/BCF (pH 7.4): 1228.61
    ACD/KOC (pH 7.4): 5661.00
    Polar Surface Area: 42 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 47.9±3.0 dyne/cm
    Molar Volume: 325.0±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.29E-010  (Modified Grain method)
    Subcooled liquid VP: 3.92E-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):  1.119
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29341 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.98E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.960E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -7.486  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7144
   Biowin2 (Non-Linear Model)     :   0.9513
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9572  (months      )
   Biowin4 (Primary Survey Model) :   3.0271  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0631
   Biowin6 (MITI Non-Linear Model):   0.0139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1341
 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):  5.23E-006 Pa (3.92E-008 mm Hg)
  Log Koa (Koawin est  ): 11.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.574 
       Octanol/air (Koa) model:  0.0968 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  0.886 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 321.9333 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.921 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    :  8.54E+004
      Log Koc:  4.931 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.480E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.460  days   
  Kb Half-Life at pH 7:      94.598  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.463 (BCF = 290.7)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  7.98E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.446E+006  hours   (6.025E+004 days)
    Half-Life from Model Lake : 1.578E+007  hours   (6.573E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       0.018           0.797        1000       
   Water     12.3            1.44e+003    1000       
   Soil      82.9            2.88e+003    1000       
   Sediment  4.8             1.3e+004     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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