ChemSpider 2D Image | N-Benzyl-1-isopropyl-1H-benzimidazol-2-amine | C17H19N3

N-Benzyl-1-isopropyl-1H-benzimidazol-2-amine

  • Molecular FormulaC17H19N3
  • Average mass265.353 Da
  • Monoisotopic mass265.157898 Da
  • ChemSpider ID774331

More details:

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

1H-Benzimidazol-2-amine, 1-(1-methylethyl)-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-1-isopropyl-1H-benzimidazol-2-amin [German] [ACD/IUPAC Name]
N-Benzyl-1-isopropyl-1H-benzimidazol-2-amine [ACD/IUPAC Name]
N-Benzyl-1-isopropyl-1H-benzimidazol-2-amine [French] [ACD/IUPAC Name]
519017-49-3 [RN]
Benzyl-(1-isopropyl-1H-benzoimidazol-2-yl)-amine
MFCD02630560
N-benzyl-1-(propan-2-yl)-1H-1,3-benzodiazol-2-amine
N-benzyl-1-(propan-2-yl)-1H-benzimidazol-2-amine
N-benzyl-1-propan-2-ylbenzimidazol-2-amine

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

BAS 08932922 [DBID]
TimTec1_007598 [DBID]
ZINC00458664 [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: 432.4±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.8±3.0 kJ/mol
    Flash Point: 215.3±26.8 °C
    Index of Refraction: 1.610
    Molar Refractivity: 82.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.17
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 81.20
    ACD/KOC (pH 5.5): 319.73
    ACD/LogD (pH 7.4): 4.55
    ACD/BCF (pH 7.4): 1588.00
    ACD/KOC (pH 7.4): 6252.57
    Polar Surface Area: 30 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 40.9±7.0 dyne/cm
    Molar Volume: 239.2±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-008  (Modified Grain method)
    Subcooled liquid VP: 8.94E-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):  4.225
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.63E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.397E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -7.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5156
   Biowin2 (Non-Linear Model)     :   0.2958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4998  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3614  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2666
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4148
 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):  0.000119 Pa (8.94E-007 mm Hg)
  Log Koa (Koawin est  ): 11.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0252 
       Octanol/air (Koa) model:  0.136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.476 
       Mackay model           :  0.668 
       Octanol/air (Koa) model:  0.916 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.8058 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.572 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.255E+004
      Log Koc:  4.721 

 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 = 2.602 (BCF = 399.9)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  8.63E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.105E+006  hours   (4.605E+004 days)
    Half-Life from Model Lake : 1.206E+007  hours   (5.023E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       0.0103          1.19         1000       
   Water     11.7            900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  5.41            8.1e+003     0          
     Persistence Time: 1.69e+003 hr

    Click to predict properties on the Chemicalize site


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