ChemSpider 2D Image | N-Benzyl-6-methyl-1H-benzimidazol-2-amine | C15H15N3

N-Benzyl-6-methyl-1H-benzimidazol-2-amine

  • Molecular FormulaC15H15N3
  • Average mass237.300 Da
  • Monoisotopic mass237.126602 Da
  • ChemSpider ID579373

More details:






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

1H-Benzimidazol-2-amine, 6-methyl-N-(phenylmethyl)- [ACD/Index Name]
774560-30-4 [RN]
N-benzyl-6-methyl-1H-1,3-benzodiazol-2-amine
N-Benzyl-6-methyl-1H-benzimidazol-2-amin [German] [ACD/IUPAC Name]
N-Benzyl-6-methyl-1H-benzimidazol-2-amine [ACD/IUPAC Name]
N-Benzyl-6-méthyl-1H-benzimidazol-2-amine [French] [ACD/IUPAC Name]
(5-methylbenzimidazol-2-yl)benzylamine
1H-benzimidazol-2-amine, 6-methyl-N-(phenylmethyl)
AC1LDEQQ
AGN-PC-0JUMQX
More...

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

BAS 11215732 [DBID]
ChemDiv3_014908 [DBID]
MLS000081058 [DBID]
SMR000047154 [DBID]
ZINC02430082 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 451.2±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 226.7±29.6 °C
Index of Refraction: 1.719
Molar Refractivity: 75.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 14.35
ACD/KOC (pH 5.5): 79.69
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 390.57
ACD/KOC (pH 7.4): 2168.68
Polar Surface Area: 41 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 60.2±3.0 dyne/cm
Molar Volume: 191.5±3.0 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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.17E-009  (Modified Grain method)
    Subcooled liquid VP: 2.37E-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):  36.1
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.985 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.472E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -8.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5836
   Biowin2 (Non-Linear Model)     :   0.5270
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4870  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3333  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1000
   Biowin6 (MITI Non-Linear Model):   0.0120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3661
 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):  3.16E-005 Pa (2.37E-007 mm Hg)
  Log Koa (Koawin est  ): 12.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0949 
       Octanol/air (Koa) model:  0.569 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.774 
       Mackay model           :  0.884 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.6673 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.601 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.829 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.654E+004
      Log Koc:  4.218 

 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 = 1.902 (BCF = 79.85)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.565E+007  hours   (1.485E+006 days)
    Half-Life from Model Lake : 3.889E+008  hours   (1.62E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       0.00104         1.2          1000       
   Water     11.9            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.652           8.1e+003     0          
     Persistence Time: 1.8e+003 hr




                    

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