ChemSpider 2D Image | N-[(5,6-Dimethyl-1H-benzimidazol-1-yl)methyl]-N-(4-fluorobenzyl)cyclopropanamine | C20H22FN3

N-[(5,6-Dimethyl-1H-benzimidazol-1-yl)methyl]-N-(4-fluorobenzyl)cyclopropanamine

  • Molecular FormulaC20H22FN3
  • Average mass323.407 Da
  • Monoisotopic mass323.179779 Da
  • ChemSpider ID10964819

More details:

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

1H-Benzimidazole-1-methanamine, N-cyclopropyl-N-[(4-fluorophenyl)methyl]-5,6-dimethyl- [ACD/Index Name]
N-[(5,6-Dimethyl-1H-benzimidazol-1-yl)methyl]-N-(4-fluorbenzyl)cyclopropanamin [German] [ACD/IUPAC Name]
N-[(5,6-Dimethyl-1H-benzimidazol-1-yl)methyl]-N-(4-fluorobenzyl)cyclopropanamine [ACD/IUPAC Name]
N-[(5,6-Diméthyl-1H-benzimidazol-1-yl)méthyl]-N-(4-fluorobenzyl)cyclopropanamine [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 475.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 241.6±31.5 °C
Index of Refraction: 1.627
Molar Refractivity: 95.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 53.41
ACD/KOC (pH 5.5): 270.93
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 736.44
ACD/KOC (pH 7.4): 3735.78
Polar Surface Area: 21 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 41.6±7.0 dyne/cm
Molar Volume: 267.9±7.0 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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-009  (Modified Grain method)
    Subcooled liquid VP: 1.54E-007 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):  7.432
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.334E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -7.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3123
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6730  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9695  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1314
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8322
 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):  2.05E-005 Pa (1.54E-007 mm Hg)
  Log Koa (Koawin est  ): 12.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.146 
       Octanol/air (Koa) model:  1.07 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.841 
       Mackay model           :  0.921 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.4304 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.881 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.682E+004
      Log Koc:  4.755 

 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 = 2.986 (BCF = 968.4)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.043E+006  hours   (1.268E+005 days)
    Half-Life from Model Lake :  3.32E+007  hours   (1.383E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       0.00315         1.27         1000       
   Water     3.73            4.32e+003    1000       
   Soil      85              8.64e+003    1000       
   Sediment  11.3            3.89e+004    0          
     Persistence Time: 7.51e+003 hr

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