ChemSpider 2D Image | 4-(1H-Benzimidazol-2-ylmethyl)aniline | C14H13N3

4-(1H-Benzimidazol-2-ylmethyl)aniline

  • Molecular FormulaC14H13N3
  • Average mass223.273 Da
  • Monoisotopic mass223.110947 Da
  • ChemSpider ID236825

More details:

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

4-(1H-1,3-benzodiazol-2-ylmethyl)aniline
4-(1H-Benzimidazol-2-ylmethyl)anilin [German] [ACD/IUPAC Name]
4-(1H-Benzimidazol-2-ylmethyl)aniline [ACD/IUPAC Name]
4-(1H-Benzimidazol-2-ylméthyl)aniline [French] [ACD/IUPAC Name]
4-(1H-benzimidazol-2-ylmethyl)phenylamine
4-[(1H-1,3-benzodiazol-2-yl)methyl]aniline
99206-51-6 [RN]
Benzenamine, 4-(1H-benzimidazol-2-ylmethyl)- [ACD/Index Name]
[4-(1H-benzimidazol-2-ylmethyl)phenyl]amine
[99206-51-6] [RN]
More...

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

MFCD03773319 [DBID]
BAS 06347430 [DBID]
EU-0016774 [DBID]
NSC110307 [DBID]
ZINC00215272 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 525.3±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 304.7±12.6 °C
Index of Refraction: 1.725
Molar Refractivity: 70.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 8.48
ACD/KOC (pH 5.5): 107.11
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 34.03
ACD/KOC (pH 7.4): 429.98
Polar Surface Area: 55 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 64.9±3.0 dyne/cm
Molar Volume: 176.8±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-009  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  210
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  100.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.400E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -9.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4622
   Biowin2 (Non-Linear Model)     :   0.1837
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4960  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3487  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0998
   Biowin6 (MITI Non-Linear Model):   0.0133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3270
 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):  1.85E-005 Pa (1.39E-007 mm Hg)
  Log Koa (Koawin est  ): 11.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.162 
       Octanol/air (Koa) model:  0.194 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.854 
       Mackay model           :  0.928 
       Octanol/air (Koa) model:  0.939 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.5360 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.579 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.891 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1995
      Log Koc:  3.300 

 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 = 1.281 (BCF = 19.1)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.607E+007  hours   (3.17E+006 days)
    Half-Life from Model Lake : 8.299E+008  hours   (3.458E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       0.000847        1.16         1000       
   Water     15.5            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  0.145           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

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