ChemSpider 2D Image | Chlorophetanol | C8H9ClO2

Chlorophetanol

  • Molecular FormulaC8H9ClO2
  • Average mass172.609 Da
  • Monoisotopic mass172.029114 Da
  • ChemSpider ID15118

More details:






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

1892-43-9 [RN]
1-Chloro-4-(2-hydroxyethoxy)-benzene
2-(4-Chlorophenoxy)ethanol [ACD/IUPAC Name]
2-(4-Chlorophénoxy)éthanol [French] [ACD/IUPAC Name]
2-(4-Chlorphenoxy)ethanol [German] [ACD/IUPAC Name]
2-(p-Chlorophenoxy)ethanol
2-(p-Chloro-phenoxy)ethanol
217-578-7 [EINECS]
Chlorophetanol [Wiki]
Ethanol, 2- (4-chlorophenoxy)-
More...

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

AI3-02225 [DBID]
AIDS017827 [DBID]
AIDS-017827 [DBID]
BRN 1365684 [DBID]
CCRIS 4693 [DBID]
MFCD00014036 [DBID]
NSC 8133 [DBID]
NSC8133 [DBID]
ZINC01586425 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 279.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 123.0±20.4 °C
Index of Refraction: 1.544
Molar Refractivity: 44.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 15.95
ACD/KOC (pH 5.5): 252.72
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 15.95
ACD/KOC (pH 7.4): 252.72
Polar Surface Area: 29 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 139.4±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) =  1.74
    Log Kow (Exper. database match) =  1.99
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000473  (Modified Grain method)
    Subcooled liquid VP: 0.000832 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):  3864
       log Kow used: 1.99 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4804.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-008  atm-m3/mole
   Group Method:   5.73E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.780E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (exp database)
  Log Kaw used:  -6.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.318
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7736
   Biowin2 (Non-Linear Model)     :   0.8708
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7130  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6399  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6929
   Biowin6 (MITI Non-Linear Model):   0.7290
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4149
 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):  0.111 Pa (0.000832 mm Hg)
  Log Koa (Koawin est  ): 8.318
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.7E-005 
       Octanol/air (Koa) model:  5.11E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000976 
       Mackay model           :  0.00216 
       Octanol/air (Koa) model:  0.00407 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.4472 E-12 cm3/molecule-sec
      Half-Life =     0.613 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.357 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00157 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.63
      Log Koc:  1.293 

 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 = 0.182 (BCF = 1.522)
       log Kow used: 1.99 (expkow database)

 Volatilization from Water:
    Henry LC:  5.73E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.343E+004  hours   (559.4 days)
    Half-Life from Model Lake : 1.466E+005  hours   (6107 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       0.32            14.7         1000       
   Water     26.6            900          1000       
   Soil      73              1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

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