ChemSpider 2D Image | (3-Benzyl-2-imino-2,3-dihydrobenzoimidazol-1-yl)acetic acid | C16H15N3O2

(3-Benzyl-2-imino-2,3-dihydrobenzoimidazol-1-yl)acetic acid

  • Molecular FormulaC16H15N3O2
  • Average mass281.309 Da
  • Monoisotopic mass281.116425 Da
  • ChemSpider ID3397199

More details:

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

(3-Benzyl-2-imino-2,3-dihydro-1H-benzimidazol-1-yl)acetic acid [ACD/IUPAC Name]
(3-Benzyl-2-imino-2,3-dihydro-1H-benzimidazol-1-yl)essigsäure [German] [ACD/IUPAC Name]
(3-Benzyl-2-imino-2,3-dihydrobenzoimidazol-1-yl)acetic acid
1H-Benzimidazole-1-acetic acid, 2,3-dihydro-2-imino-3-(phenylmethyl)- [ACD/Index Name]
2-(3-benzyl-2-imino-2,3-dihydro-1H-benzo[d]imidazol-1-yl)acetic acid
40783-87-7 [RN]
Acide (3-benzyl-2-imino-2,3-dihydro-1H-benzimidazol-1-yl)acétique [French] [ACD/IUPAC Name]
(3-benzyl-2-imino-2,3-dihydrobenzo[d]imidazol-1-yl)acetic acid
(3-benzyl-2-imino-2,3-dihydro-benzo[d]imidazol-1-yl)acetic acid
(3-Benzyl-2-imino-2,3-dihydro-benzoimidazol-1-yl)-
More...

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

MFCD01816012 [DBID]
ZINC00274829 [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: 481.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.6±3.0 kJ/mol
    Flash Point: 245.2±31.5 °C
    Index of Refraction: 1.658
    Molar Refractivity: 80.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.80
    ACD/LogD (pH 5.5): -0.61
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.72
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 68 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 55.7±7.0 dyne/cm
    Molar Volume: 217.6±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.49E-011  (Modified Grain method)
    Subcooled liquid VP: 6.16E-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):  533.5
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  892.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.54E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.115E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -11.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.019
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5806
   Biowin2 (Non-Linear Model)     :   0.3892
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8292  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7239  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0336
   Biowin6 (MITI Non-Linear Model):   0.0134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1230
 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):  8.21E-007 Pa (6.16E-009 mm Hg)
  Log Koa (Koawin est  ): 14.019
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.65 
       Octanol/air (Koa) model:  25.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.9996 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.620 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2051
      Log Koc:  3.312 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.774E+010  hours   (1.156E+009 days)
    Half-Life from Model Lake : 3.026E+011  hours   (1.261E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       0.000142        1.24         1000       
   Water     21              360          1000       
   Soil      78.9            720          1000       
   Sediment  0.0918          3.24e+003    0          
     Persistence Time: 727 hr

    Click to predict properties on the Chemicalize site


    Advertisement