ChemSpider 2D Image | 1-Butyl-N-(4-methylbenzyl)-1H-benzimidazol-5-amine | C19H23N3

1-Butyl-N-(4-methylbenzyl)-1H-benzimidazol-5-amine

  • Molecular FormulaC19H23N3
  • Average mass293.406 Da
  • Monoisotopic mass293.189209 Da
  • ChemSpider ID1556217

More details:

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

1-Butyl-N-(4-methylbenzyl)-1H-benzimidazol-5-amin [German] [ACD/IUPAC Name]
1-Butyl-N-(4-methylbenzyl)-1H-benzimidazol-5-amine [ACD/IUPAC Name]
1-Butyl-N-(4-méthylbenzyl)-1H-benzimidazol-5-amine [French] [ACD/IUPAC Name]
1H-Benzimidazol-5-amine, 1-butyl-N-[(4-methylphenyl)methyl]- [ACD/Index Name]
(1-Butyl-1H-benzoimidazol-5-yl)-(4-methyl-benzyl)-amine
1-butyl-N-[(4-methylphenyl)methyl]benzimidazol-5-amine
831234-66-3 [RN]

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

ChemDiv3_008288 [DBID]
ZINC02602262 [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: 474.6±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.8±3.0 kJ/mol
    Flash Point: 240.8±26.5 °C
    Index of Refraction: 1.595
    Molar Refractivity: 92.2±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.41
    ACD/LogD (pH 5.5): 3.78
    ACD/BCF (pH 5.5): 257.92
    ACD/KOC (pH 5.5): 982.74
    ACD/LogD (pH 7.4): 4.71
    ACD/BCF (pH 7.4): 2167.10
    ACD/KOC (pH 7.4): 8257.22
    Polar Surface Area: 30 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 39.9±7.0 dyne/cm
    Molar Volume: 271.4±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-009  (Modified Grain method)
    Subcooled liquid VP: 1.59E-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):  0.9853
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.73669 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.062E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -7.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5372
   Biowin2 (Non-Linear Model)     :   0.3443
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6393  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5166  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1183
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9036
 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):  2.12E-005 Pa (1.59E-007 mm Hg)
  Log Koa (Koawin est  ): 12.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  0.33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.836 
       Mackay model           :  0.919 
       Octanol/air (Koa) model:  0.963 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.9017 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.586 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.878 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.797E+005
      Log Koc:  5.255 

 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 = 3.027 (BCF = 1065)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.96E+005  hours   (3.316E+004 days)
    Half-Life from Model Lake : 8.683E+006  hours   (3.618E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       0.0246          1.17         1000       
   Water     11.3            900          1000       
   Soil      70.4            1.8e+003     1000       
   Sediment  18.3            8.1e+003     0          
     Persistence Time: 1.57e+003 hr

    Click to predict properties on the Chemicalize site


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