ChemSpider 2D Image | 4-chlorobenzeneethanol | C8H9ClO

4-chlorobenzeneethanol

  • Molecular FormulaC8H9ClO
  • Average mass156.609 Da
  • Monoisotopic mass156.034195 Da
  • ChemSpider ID67222

More details:

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

1875-88-3 [RN]
2-(4-Chlorophenyl)ethanol [ACD/IUPAC Name]
2-(4-Chlorophényl)éthanol [French] [ACD/IUPAC Name]
2-(4-Chlorphenyl)ethanol [German] [ACD/IUPAC Name]
217-506-4 [EINECS]
4-(2-HYDROXYETHYL)-CHLORBENZOL
4-chlorobenzeneethanol
4-Chlorophenethyl Alcohol
Benzeneethanol, 4-chloro- [ACD/Index Name]
[1875-88-3] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00002899 [DBID]
183423_ALDRICH [DBID]
AI3-02719 [DBID]
CCRIS 4693 [DBID]
NSC404206 [DBID]
ZINC00160799 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 259.0±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 52.5±3.0 kJ/mol
    Flash Point: 101.1±20.4 °C
    Index of Refraction: 1.554
    Molar Refractivity: 42.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.95
    ACD/LogD (pH 5.5): 2.04
    ACD/BCF (pH 5.5): 20.73
    ACD/KOC (pH 5.5): 304.84
    ACD/LogD (pH 7.4): 2.04
    ACD/BCF (pH 7.4): 20.73
    ACD/KOC (pH 7.4): 304.84
    Polar Surface Area: 20 Å2
    Polarizability: 16.7±0.5 10-24cm3
    Surface Tension: 42.6±3.0 dyne/cm
    Molar Volume: 131.7±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00145  (Modified Grain method)
    BP  (exp database):  259 deg C
    Subcooled liquid VP: 0.00181 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):  2968
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2763.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-007  atm-m3/mole
   Group Method:   8.68E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.007E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -5.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7040
   Biowin2 (Non-Linear Model)     :   0.6140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7316  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5174  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4401
   Biowin6 (MITI Non-Linear Model):   0.3953
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0891
 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):  0.241 Pa (0.00181 mm Hg)
  Log Koa (Koawin est  ): 7.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-005 
       Octanol/air (Koa) model:  4.55E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000449 
       Mackay model           :  0.000993 
       Octanol/air (Koa) model:  0.000364 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.9808 E-12 cm3/molecule-sec
      Half-Life =     1.532 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.386 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000721 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.79
      Log Koc:  1.670 

 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 = 0.353 (BCF = 2.252)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       8442  hours   (351.8 days)
    Half-Life from Model Lake :  9.22E+004  hours   (3842 days)

 Removal In Wastewater Treatment:
    Total removal:               2.50  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       0.493           36.8         1000       
   Water     22.4            900          1000       
   Soil      77              1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


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