ChemSpider 2D Image | 1-[3-(4-Chloro-3-methylphenoxy)propyl]-1H-benzimidazole-2-methanol | C18H19ClN2O2

1-[3-(4-Chloro-3-methylphenoxy)propyl]-1H-benzimidazole-2-methanol

  • Molecular FormulaC18H19ClN2O2
  • Average mass330.809 Da
  • Monoisotopic mass330.113495 Da
  • ChemSpider ID4266741

More details:

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

{1-[3-(4-Chlor-3-methylphenoxy)propyl]-1H-benzimidazol-2-yl}methanol [German] [ACD/IUPAC Name]
{1-[3-(4-Chloro-3-methylphenoxy)propyl]-1H-benzimidazol-2-yl}methanol [ACD/IUPAC Name]
{1-[3-(4-Chloro-3-méthylphénoxy)propyl]-1H-benzimidazol-2-yl}méthanol [French] [ACD/IUPAC Name]
{1-[3-(4-Chloro-3-methyl-phenoxy)-propyl]-1H-benzoimidazol-2-yl}-methanol
1-[3-(4-Chloro-3-methylphenoxy)propyl]-1H-benzimidazole-2-methanol
1H-Benzimidazole-2-methanol, 1-[3-(4-chloro-3-methylphenoxy)propyl]- [ACD/Index Name]
853752-80-4 [RN]
(1-(3-(4-chloro-3-methylphenoxy)propyl)-1H-benzo[d]imidazol-2-yl)methanol
[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]methanol
{1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl}methan-1-ol

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

ASN 12400858 [DBID]
ZINC01926878 [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: 547.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 284.6±30.1 °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: 4.59
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 414.08
ACD/KOC (pH 5.5): 2487.45
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 482.59
ACD/KOC (pH 7.4): 2899.00
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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.8E-013  (Modified Grain method)
    Subcooled liquid VP: 8.84E-011 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):  1.788
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8473 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 :   1.97E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.899E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -10.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.374
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7529
   Biowin2 (Non-Linear Model)     :   0.5594
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2885  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3431  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2820
   Biowin6 (MITI Non-Linear Model):   0.0688
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2246
 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):  1.18E-008 Pa (8.84E-011 mm Hg)
  Log Koa (Koawin est  ): 14.374
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  255 
       Octanol/air (Koa) model:  58.1 
   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 = 121.5678 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.056 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    :  2778
      Log Koc:  3.444 

 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 = 1.945 (BCF = 88.2)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.406E+008  hours   (2.252E+007 days)
    Half-Life from Model Lake : 5.897E+009  hours   (2.457E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       0.0549          2.11         1000       
   Water     14.1            900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  6.4             8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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