ChemSpider 2D Image | 3-(1H-Benzimidazol-1-yl)propanamide | C10H11N3O

3-(1H-Benzimidazol-1-yl)propanamide

  • Molecular FormulaC10H11N3O
  • Average mass189.214 Da
  • Monoisotopic mass189.090210 Da
  • ChemSpider ID554852

More details:

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

1H-Benzimidazole-1-propanamide [ACD/Index Name]
22492-17-7 [RN]
3-(1H-Benzimidazol-1-yl)propanamid [German] [ACD/IUPAC Name]
3-(1H-Benzimidazol-1-yl)propanamide [ACD/IUPAC Name]
3-(1H-Benzimidazol-1-yl)propanamide [French] [ACD/IUPAC Name]
3-(1H-benzo[d]imidazol-1-yl)propanamide
[22492-17-7] [RN]
1-(2-carbamoylethyl)benzimidazole
1H-Benzimidazole-1-propanamide (9CI)
1H-BENZO[D]IMIDAZOLE-1-PROPANAMIDE
More...

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

A3406/0144424 [DBID]
IFLab1_004831 [DBID]
IFLab2_000262 [DBID]
SDCCGMLS-0065589.P001 [DBID]
ZINC00203341 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 462.4±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 233.5±29.3 °C
Index of Refraction: 1.650
Molar Refractivity: 53.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.30
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.15
ACD/KOC (pH 5.5): 34.91
ACD/LogD (pH 7.4): 0.58
ACD/BCF (pH 7.4): 1.63
ACD/KOC (pH 7.4): 49.24
Polar Surface Area: 61 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 54.8±7.0 dyne/cm
Molar Volume: 146.1±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) =  0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.04E-008  (Modified Grain method)
    Subcooled liquid VP: 1.63E-006 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):  1405
       log Kow used: 0.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29437 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.159E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.28  (KowWin est)
  Log Kaw used:  -10.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8676
   Biowin2 (Non-Linear Model)     :   0.9532
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7268  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7802  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4158
   Biowin6 (MITI Non-Linear Model):   0.3563
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1570
 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):  0.000217 Pa (1.63E-006 mm Hg)
  Log Koa (Koawin est  ): 10.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0138 
       Octanol/air (Koa) model:  0.00724 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.333 
       Mackay model           :  0.525 
       Octanol/air (Koa) model:  0.367 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.5042 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.020 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.429 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  280.2
      Log Koc:  2.447 

 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: 0.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.097E+008  hours   (2.124E+007 days)
    Half-Life from Model Lake : 5.561E+009  hours   (2.317E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.62e-005       6.04         1000       
   Water     45.2            900          1000       
   Soil      54.7            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 990 hr

Click to predict properties on the Chemicalize site


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