ChemSpider 2D Image | 1-{1-[3-(2-Chlorophenoxy)propyl]-1H-benzimidazol-2-yl}ethanol | C18H19ClN2O2

1-{1-[3-(2-Chlorophenoxy)propyl]-1H-benzimidazol-2-yl}ethanol

  • Molecular FormulaC18H19ClN2O2
  • Average mass330.809 Da
  • Monoisotopic mass330.113495 Da
  • ChemSpider ID4233054

More details:

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

1-{1-[3-(2-Chlorophenoxy)propyl]-1H-benzimidazol-2-yl}ethanol [ACD/IUPAC Name]
1-{1-[3-(2-Chlorophénoxy)propyl]-1H-benzimidazol-2-yl}éthanol [French] [ACD/IUPAC Name]
1-{1-[3-(2-Chloro-phenoxy)-propyl]-1H-benzoimidazol-2-yl}-ethanol
1-{1-[3-(2-Chlorphenoxy)propyl]-1H-benzimidazol-2-yl}ethanol [German] [ACD/IUPAC Name]
1H-Benzimidazole-2-methanol, 1-[3-(2-chlorophenoxy)propyl]-α-methyl- [ACD/Index Name]
1-(1-(3-(2-chlorophenoxy)propyl)-1H-benzo[d]imidazol-2-yl)ethanol
1-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]ethanol
1-{1-[3-(2-chlorophenoxy)propyl]-1H-1,3-benzodiazol-2-yl}ethan-1-ol
1-{1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl}ethan-1-ol
1H-1,3-Benzimidazole-2-methanol, 1-[3-(2-chlorophenoxy)propyl]-α-methyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 12400789 [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: 526.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 272.3±27.3 °C
Index of Refraction: 1.608
Molar Refractivity: 91.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 284.08
ACD/KOC (pH 5.5): 1827.63
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 378.35
ACD/KOC (pH 7.4): 2434.07
Polar Surface Area: 47 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 45.0±7.0 dyne/cm
Molar Volume: 264.5±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-012  (Modified Grain method)
    Subcooled liquid VP: 1.88E-010 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):  2.307
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6454 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.604E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -10.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6983
   Biowin2 (Non-Linear Model)     :   0.4162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3634  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4117  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2952
   Biowin6 (MITI Non-Linear Model):   0.0843
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0126
 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):  2.51E-008 Pa (1.88E-010 mm Hg)
  Log Koa (Koawin est  ): 14.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  120 
       Octanol/air (Koa) model:  35.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.9621 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.157 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2707
      Log Koc:  3.432 

 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 = 1.846 (BCF = 70.08)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.493E+008  hours   (1.872E+007 days)
    Half-Life from Model Lake : 4.902E+009  hours   (2.042E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       0.0476          2.31         1000       
   Water     13.7            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  4.58            8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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