ChemSpider 2D Image | 3-(1H-Benzimidazol-2-yl)propyl 4-aminobenzoate | C17H17N3O2

3-(1H-Benzimidazol-2-yl)propyl 4-aminobenzoate

  • Molecular FormulaC17H17N3O2
  • Average mass295.336 Da
  • Monoisotopic mass295.132080 Da
  • ChemSpider ID565876

More details:

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

1H-Benzimidazole-2-propanol, 4-aminobenzoate (ester) [ACD/Index Name]
3-(1H-1,3-benzodiazol-2-yl)propyl 4-aminobenzoate
3-(1H-Benzimidazol-2-yl)propyl 4-aminobenzoate [ACD/IUPAC Name]
3-(1H-Benzimidazol-2-yl)propyl-4-aminobenzoat [German] [ACD/IUPAC Name]
328117-25-5 [RN]
4-Aminobenzoate de 3-(1H-benzimidazol-2-yl)propyle [French] [ACD/IUPAC Name]
4-Aminobenzoic acid 3-(1H-benzoimidazol-2-yl)propyl ester
[328117-25-5] [RN]
3-(1H-benzo[d]imidazol-2-yl)propyl 4-aminobenzoate
3-benzimidazol-2-ylpropyl 4-aminobenzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03421376 [DBID]
EU-0067508 [DBID]
IFLab1_001028 [DBID]
MFCD00614287 [DBID]
MLS000027027 [DBID]
MLS000103996 [DBID]
SMR000012321 [DBID]
ZINC02566796 [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: 590.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 310.7±24.6 °C
Index of Refraction: 1.678
Molar Refractivity: 86.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 17.48
ACD/KOC (pH 5.5): 188.95
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 59.31
ACD/KOC (pH 7.4): 641.17
Polar Surface Area: 81 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 63.8±3.0 dyne/cm
Molar Volume: 229.0±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-011  (Modified Grain method)
    Subcooled liquid VP: 3.98E-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):  22.43
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0359 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.574E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -11.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.553
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6020
   Biowin2 (Non-Linear Model)     :   0.8270
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4769  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4737  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1284
   Biowin6 (MITI Non-Linear Model):   0.0437
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1031
 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):  5.31E-007 Pa (3.98E-009 mm Hg)
  Log Koa (Koawin est  ): 14.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.65 
       Octanol/air (Koa) model:  87.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.6530 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.998 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1874
      Log Koc:  3.273 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.036E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.789  years  
  Kb Half-Life at pH 7:     107.893  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.793 (BCF = 62.14)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.455E+009  hours   (3.523E+008 days)
    Half-Life from Model Lake : 9.224E+010  hours   (3.843E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       0.0003          2            1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.477           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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