ChemSpider 2D Image | 1-Benzyloxycarbonylmethyl-3-(3,4-dichloro-phenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium | C21H19Cl2N2O2

1-Benzyloxycarbonylmethyl-3-(3,4-dichloro-phenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium

  • Molecular FormulaC21H19Cl2N2O2
  • Average mass402.293 Da
  • Monoisotopic mass401.081818 Da
  • ChemSpider ID1536528
  • Charge - Charge


More details:






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

1-[2-(Benzyloxy)-2-oxoethyl]-3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium [ACD/IUPAC Name]
1-[2-(Benzyloxy)-2-oxoéthyl]-3-(3,4-dichlorophényl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium [French] [ACD/IUPAC Name]
1-[2-(Benzyloxy)-2-oxoethyl]-3-(3,4-dichlorphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium [German] [ACD/IUPAC Name]
1-Benzyloxycarbonylmethyl-3-(3,4-dichloro-phenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
5H-Pyrrolo[1,2-a]imidazolium, 3-(3,4-dichlorophenyl)-6,7-dihydro-1-[2-oxo-2-(phenylmethoxy)ethyl]- [ACD/Index Name]

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

ZINC02441324 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 35 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-011  (Modified Grain method)
    Subcooled liquid VP: 2.18E-009 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):  0.01069
       log Kow used: 6.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015024 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.94E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.224E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.38  (KowWin est)
  Log Kaw used:  -6.437  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5486
   Biowin2 (Non-Linear Model)     :   0.4341
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9865  (months      )
   Biowin4 (Primary Survey Model) :   3.1034  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0742
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7805
 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):  2.91E-007 Pa (2.18E-009 mm Hg)
  Log Koa (Koawin est  ): 12.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.3 
       Octanol/air (Koa) model:  1.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.6814 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.101E+005
      Log Koc:  5.323 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.784E-001  L/mol-sec
  Kb Half-Life at pH 8:      11.824  days   
  Kb Half-Life at pH 7:     118.245  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.213 (BCF = 1.633e+004)
       log Kow used: 6.38 (estimated)

 Volatilization from Water:
    Henry LC:  8.94E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.312E+005  hours   (5466 days)
    Half-Life from Model Lake : 1.431E+006  hours   (5.964E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.24  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.47  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       0.0427          5.17         1000       
   Water     2.04            1.44e+003    1000       
   Soil      35.8            2.88e+003    1000       
   Sediment  62.1            1.3e+004     0          
     Persistence Time: 4.47e+003 hr




                    

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