ChemSpider 2D Image | N-[(1-Methyl-1H-benzimidazol-2-yl)methyl]aniline | C15H15N3

N-[(1-Methyl-1H-benzimidazol-2-yl)methyl]aniline

  • Molecular FormulaC15H15N3
  • Average mass237.300 Da
  • Monoisotopic mass237.126602 Da
  • ChemSpider ID667934

More details:






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

1H-Benzimidazole-2-methanamine, 1-methyl-N-phenyl- [ACD/Index Name]
N-[(1-Methyl-1H-benzimidazol-2-yl)methyl]anilin [German] [ACD/IUPAC Name]
N-[(1-Methyl-1H-benzimidazol-2-yl)methyl]aniline [ACD/IUPAC Name]
N-[(1-Méthyl-1H-benzimidazol-2-yl)méthyl]aniline [French] [ACD/IUPAC Name]
(1-Methyl-1H-benzoimidazol-2-ylmethyl)-phenyl-amine
14704-61-1 [RN]
AGN-PC-0JW2S3
Benzoic acid, 4-(aminomethyl)- (9CI)
N-((1-methyl-1H-benzo[d]imidazol-2-yl)methyl)aniline
N-[(1-methylbenzimidazol-2-yl)methyl]aniline
More...

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

AE-848/30721016 [DBID]
BAS 01403744 [DBID]
BIM-0034067.P001 [DBID]
CBMicro_034052 [DBID]
ChemDiv2_005817 [DBID]
EU-0089065 [DBID]
MFCD00839495 [DBID]
MLS000109036 [DBID]
SMR000104983 [DBID]
ZINC00238319 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 465.6±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 235.4±24.0 °C
Index of Refraction: 1.629
Molar Refractivity: 73.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 81.79
ACD/KOC (pH 5.5): 704.74
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 134.77
ACD/KOC (pH 7.4): 1161.30
Polar Surface Area: 30 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 43.9±7.0 dyne/cm
Molar Volume: 207.9±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.24E-008  (Modified Grain method)
    Subcooled liquid VP: 2.24E-006 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):  108.5
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.90E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.659E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -7.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5289
   Biowin2 (Non-Linear Model)     :   0.3849
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5618  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4019  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1329
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1693
 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):  0.000299 Pa (2.24E-006 mm Hg)
  Log Koa (Koawin est  ): 10.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.01 
       Octanol/air (Koa) model:  0.00809 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.266 
       Mackay model           :  0.446 
       Octanol/air (Koa) model:  0.393 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.9347 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.911 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.356 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2880
      Log Koc:  3.459 

 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 = 1.471 (BCF = 29.61)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  4.9E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.841E+006  hours   (7.669E+004 days)
    Half-Life from Model Lake : 2.008E+007  hours   (8.367E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       0.0052          1.82         1000       
   Water     14.1            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.217           8.1e+003     0          
     Persistence Time: 1.67e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement