ChemSpider 2D Image | N-[(1-Benzyl-1H-pyrrol-2-yl)methyl]-N-[2-(methoxycarbonyl)benzyl]cyclohexanaminium | C27H33N2O2

N-[(1-Benzyl-1H-pyrrol-2-yl)methyl]-N-[2-(methoxycarbonyl)benzyl]cyclohexanaminium

  • Molecular FormulaC27H33N2O2
  • Average mass417.563 Da
  • Monoisotopic mass417.253662 Da
  • ChemSpider ID5604599

  • Charge - Charge

More details:

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

1H-Pyrrole-2-methanaminium, N-cyclohexyl-N-[[2-(methoxycarbonyl)phenyl]methyl]-1-(phenylmethyl)- [ACD/Index Name]
N-[(1-Benzyl-1H-pyrrol-2-yl)methyl]-N-[2-(methoxycarbonyl)benzyl]cyclohexanaminium [ACD/IUPAC Name]
N-[(1-Benzyl-1H-pyrrol-2-yl)methyl]-N-[2-(methoxycarbonyl)benzyl]cyclohexanaminium [German] [ACD/IUPAC Name]
N-[(1-Benzyl-1H-pyrrol-2-yl)méthyl]-N-[2-(méthoxycarbonyl)benzyl]cyclohexanaminium [French] [ACD/IUPAC Name]

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

ZINC04527512 [DBID]

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

Density:
Boiling Point: 551.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 287.3±28.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.44
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 36.21
ACD/KOC (pH 5.5): 77.71
ACD/LogD (pH 7.4): 4.85
ACD/BCF (pH 7.4): 1599.22
ACD/KOC (pH 7.4): 3432.46
Polar Surface Area: 36 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) =  6.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.04E-011  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  0.09407
       log Kow used: 6.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.056898 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 :   8.09E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.267E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.34  (KowWin est)
  Log Kaw used:  -9.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6462
   Biowin2 (Non-Linear Model)     :   0.6790
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1860  (months      )
   Biowin4 (Primary Survey Model) :   3.1926  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2252
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6561
 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):  1.45E-006 Pa (1.09E-008 mm Hg)
  Log Koa (Koawin est  ): 15.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06 
       Octanol/air (Koa) model:  1.63E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 318.8850 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.150 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.23E+006
      Log Koc:  6.348 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.185 (BCF = 1.53e+004)
       log Kow used: 6.34 (estimated)

 Volatilization from Water:
    Henry LC:  8.09E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.477E+008  hours   (6.155E+006 days)
    Half-Life from Model Lake : 1.611E+009  hours   (6.714E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.17  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.39  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       0.00182         0.805        1000       
   Water     1.86            1.44e+003    1000       
   Soil      43.7            2.88e+003    1000       
   Sediment  54.5            1.3e+004     0          
     Persistence Time: 5.31e+003 hr

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