ChemSpider 2D Image | AC1903 | C19H17N3O

AC1903

  • Molecular FormulaC19H17N3O
  • Average mass303.358 Da
  • Monoisotopic mass303.137177 Da
  • ChemSpider ID580557

More details:

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

1-Benzyl-N-(2-furylmethyl)-1H-benzimidazol-2-amin [German] [ACD/IUPAC Name]
1-Benzyl-N-(2-furylmethyl)-1H-benzimidazol-2-amine [ACD/IUPAC Name]
1-Benzyl-N-(2-furylméthyl)-1H-benzimidazol-2-amine [French] [ACD/IUPAC Name]
1-benzyl-N-(furan-2-ylmethyl)-1,3-benzodiazol-2-amine
1-benzyl-N-[(furan-2-yl)methyl]-1H-1,3-benzodiazol-2-amine
1H-Benzimidazol-2-amine, N-(2-furanylmethyl)-1-(phenylmethyl)- [ACD/Index Name]
831234-13-0 [RN]
AC1903
(1-Benzyl-1H-benzoimidazol-2-yl)-furan-2-ylmethyl-amine
(1-benzylbenzimidazol-2-yl)-(2-furfuryl)amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000084083 [DBID]
SMR000048469 [DBID]
ZINC02347159 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 512.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 263.7±32.9 °C
Index of Refraction: 1.648
Molar Refractivity: 91.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 212.89
ACD/KOC (pH 5.5): 1006.18
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1066.21
ACD/KOC (pH 7.4): 5039.21
Polar Surface Area: 43 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 48.2±7.0 dyne/cm
Molar Volume: 251.1±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.83E-010  (Modified Grain method)
    Subcooled liquid VP: 5.74E-008 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):  1.833
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1847 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.487E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -8.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4975
   Biowin2 (Non-Linear Model)     :   0.1967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4158  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3066  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3608
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3834
 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):  7.65E-006 Pa (5.74E-008 mm Hg)
  Log Koa (Koawin est  ): 13.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.392 
       Octanol/air (Koa) model:  4.39 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.934 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 315.1017 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.440 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.938E+005
      Log Koc:  5.595 

 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 = 2.732 (BCF = 539.5)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.582E+007  hours   (1.076E+006 days)
    Half-Life from Model Lake : 2.816E+008  hours   (1.173E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       0.00504         0.815        1000       
   Water     10.9            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  7.48            8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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