ChemSpider 2D Image | N-(1H-Benzimidazol-2-ylmethyl)benzamide | C15H13N3O

N-(1H-Benzimidazol-2-ylmethyl)benzamide

  • Molecular FormulaC15H13N3O
  • Average mass251.283 Da
  • Monoisotopic mass251.105865 Da
  • ChemSpider ID599413

More details:

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

5805-60-7 [RN]
Benzamide, N-(1H-benzimidazol-2-ylmethyl)- [ACD/Index Name]
N-(1H-Benzimidazol-2-ylmethyl)benzamid [German] [ACD/IUPAC Name]
N-(1H-Benzimidazol-2-ylmethyl)benzamide [ACD/IUPAC Name]
N-(1H-Benzimidazol-2-ylméthyl)benzamide [French] [ACD/IUPAC Name]
N-[(1H-1,3-benzodiazol-2-yl)methyl]benzamide
Benzamide, N-(1H-benzoimidazol-2-ylmethyl)-
Benzamide,N-(1H-benzimidazol-2-ylmethyl)-
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
MFCD00182097 [MDL number]
More...

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

A2933/0123466 [DBID]
BAS 04376952 [DBID]
CBDivE_003509 [DBID]
IFLab1_000810 [DBID]
ZINC00056279 [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: 592.4±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.3±3.0 kJ/mol
Flash Point: 312.1±25.4 °C
Index of Refraction: 1.687
Molar Refractivity: 74.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 12.07
ACD/KOC (pH 5.5): 181.72
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 18.95
ACD/KOC (pH 7.4): 285.25
Polar Surface Area: 58 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 61.9±3.0 dyne/cm
Molar Volume: 196.1±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-011  (Modified Grain method)
    Subcooled liquid VP: 3.09E-009 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):  337.1
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  210.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.903E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -11.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9662
   Biowin2 (Non-Linear Model)     :   0.9807
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6117  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6955  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1094
   Biowin6 (MITI Non-Linear Model):   0.0528
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3798
 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):  4.12E-007 Pa (3.09E-009 mm Hg)
  Log Koa (Koawin est  ): 14.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.28 
       Octanol/air (Koa) model:  31.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.5614 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.276 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1965
      Log Koc:  3.293 

 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 = 0.958 (BCF = 9.081)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.476E+010  hours   (1.448E+009 days)
    Half-Life from Model Lake : 3.792E+011  hours   (1.58E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       0.000106        2.55         1000       
   Water     20.5            900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  0.0957          8.1e+003     0          
     Persistence Time: 1.5e+003 hr

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