ChemSpider 2D Image | 1,3-Dibenzyl-2-(4-ethoxyphenyl)imidazolidine | C25H28N2O

1,3-Dibenzyl-2-(4-ethoxyphenyl)imidazolidine

  • Molecular FormulaC25H28N2O
  • Average mass372.503 Da
  • Monoisotopic mass372.220154 Da
  • ChemSpider ID958741

More details:

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

1,3-Dibenzyl-2-(4-ethoxyphenyl)imidazolidin [German] [ACD/IUPAC Name]
1,3-Dibenzyl-2-(4-ethoxyphenyl)imidazolidine [ACD/IUPAC Name]
1,3-Dibenzyl-2-(4-ethoxy-phenyl)-imidazolidine
1,3-Dibenzyl-2-(4-éthoxyphényl)imidazolidine [French] [ACD/IUPAC Name]
Imidazolidine, 2-(4-ethoxyphenyl)-1,3-bis(phenylmethyl)- [ACD/Index Name]
1-[1,3-bisbenzylimidazolidin-2-yl]-4-ethoxybenzene
307338-76-7 [RN]
4-(1,3-dibenzyl-2-imidazolidinyl)phenyl ethyl ether
MFCD01047096

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

BAS 00605205 [DBID]
BIM-0017193.P001 [DBID]
CBMicro_017231 [DBID]
EU-0035809 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 487.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.3±3.0 kJ/mol
    Flash Point: 133.3±25.9 °C
    Index of Refraction: 1.609
    Molar Refractivity: 115.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.55
    ACD/LogD (pH 5.5): 4.26
    ACD/BCF (pH 5.5): 714.15
    ACD/KOC (pH 5.5): 2496.58
    ACD/LogD (pH 7.4): 4.90
    ACD/BCF (pH 7.4): 3109.66
    ACD/KOC (pH 7.4): 10870.97
    Polar Surface Area: 16 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 47.4±3.0 dyne/cm
    Molar Volume: 332.1±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-009  (Modified Grain method)
    Subcooled liquid VP: 9.12E-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):  4.01
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.91737 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.467E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -8.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5478
   Biowin2 (Non-Linear Model)     :   0.2931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8523  (months      )
   Biowin4 (Primary Survey Model) :   2.8212  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2873
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3105
 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):  1.22E-005 Pa (9.12E-008 mm Hg)
  Log Koa (Koawin est  ): 13.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.247 
       Octanol/air (Koa) model:  3.24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.899 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 312.1749 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.669 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.883E+006
      Log Koc:  6.589 

 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 = 2.961 (BCF = 913.6)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.087E+007  hours   (4.527E+005 days)
    Half-Life from Model Lake : 1.185E+008  hours   (4.939E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       0.00463         0.822        1000       
   Water     7.86            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  13.8            1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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