ChemSpider 2D Image | 3-(5-Chloro-1H-benzimidazol-2-yl)-1-propanol | C10H11ClN2O

3-(5-Chloro-1H-benzimidazol-2-yl)-1-propanol

  • Molecular FormulaC10H11ClN2O
  • Average mass210.660 Da
  • Monoisotopic mass210.055984 Da
  • ChemSpider ID2054861

More details:

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

10252-89-8 [RN]
1H-Benzimidazole-2-propanol, 5-chloro- [ACD/Index Name]
3-(5-Chlor-1H-benzimidazol-2-yl)-1-propanol [German] [ACD/IUPAC Name]
3-(5-Chloro-1H-benzimidazol-2-yl)-1-propanol [ACD/IUPAC Name]
3-(5-Chloro-1H-benzimidazol-2-yl)-1-propanol [French] [ACD/IUPAC Name]
3-(5-chloro-1H-benzimidazol-2-yl)propan-1-ol
3-(5-chloro-1H-benzo[d]imidazol-2-yl)propan-1-ol
[10252-89-8] [RN]
1H-Benzimidazole-2-propanol,6-chloro-
3-(5-CHLORO-1H-1,3-BENZODIAZOL-2-YL)PROPAN-1-OL
More...

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

AN-584/40987503 [DBID]
Maybridge1_001282 [DBID]
MFCD00117218 [DBID]
ZINC04086129 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 472.2±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.4±3.0 kJ/mol
    Flash Point: 239.4±23.2 °C
    Index of Refraction: 1.666
    Molar Refractivity: 57.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.75
    ACD/LogD (pH 5.5): 1.54
    ACD/BCF (pH 5.5): 8.16
    ACD/KOC (pH 5.5): 143.50
    ACD/LogD (pH 7.4): 1.67
    ACD/BCF (pH 7.4): 10.98
    ACD/KOC (pH 7.4): 193.12
    Polar Surface Area: 49 Å2
    Polarizability: 22.7±0.5 10-24cm3
    Surface Tension: 63.2±3.0 dyne/cm
    Molar Volume: 153.9±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.45E-010  (Modified Grain method)
    Subcooled liquid VP: 2.31E-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):  843.2
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2198.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.106E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -9.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6782
   Biowin2 (Non-Linear Model)     :   0.4247
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6121  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4394  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3205
   Biowin6 (MITI Non-Linear Model):   0.1576
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2105
 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):  3.08E-006 Pa (2.31E-008 mm Hg)
  Log Koa (Koawin est  ): 11.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  0.0271 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.684 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.1099 E-12 cm3/molecule-sec
      Half-Life =     0.305 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.656 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  56.31
      Log Koc:  1.751 

 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 = 0.147 (BCF = 1.402)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.403E+007  hours   (1.835E+006 days)
    Half-Life from Model Lake : 4.803E+008  hours   (2.001E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       0.00821         7.31         1000       
   Water     24.3            900          1000       
   Soil      75.6            1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.37e+003 hr

    Click to predict properties on the Chemicalize site


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