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ChemSpider 2D Image | 1-(2,6-DICHLOROPHENYL)ETHANOL | C8H8Cl2O

1-(2,6-DICHLOROPHENYL)ETHANOL

  • Molecular FormulaC8H8Cl2O
  • Average mass191.055 Da
  • Monoisotopic mass189.995224 Da
  • ChemSpider ID93652

More details:

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

1-(2,6-DICHLOROPHENYL)ETHANOL [ACD/IUPAC Name]
1-(2,6-Dichlorophényl)éthanol [French] [ACD/IUPAC Name]
1-(2,6-Dichlorphenyl)ethanol [German] [ACD/IUPAC Name]
53066-19-6 [RN]
Benzenemethanol, 2,6-dichloro-α-methyl- [ACD/Index Name]
[53066-19-6] [RN]
1-(2,6-dichlorophenyl)ethan-1-ol
2,6-Dichlorophenyl methyl carbinol
2,6-Dichlorophenylethanol
2,6-Dichlorophenylmethyl carbinol
More...

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

CCRIS 4693 [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: 261.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.8±3.0 kJ/mol
Flash Point: 113.2±17.2 °C
Index of Refraction: 1.566
Molar Refractivity: 47.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 64.96
ACD/KOC (pH 5.5): 690.43
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 64.96
ACD/KOC (pH 7.4): 690.43
Polar Surface Area: 20 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 144.4±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000669  (Modified Grain method)
    Subcooled liquid VP: 0.0012 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):  661.2
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1148.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.544E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -5.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4505
   Biowin2 (Non-Linear Model)     :   0.0680
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5237  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3709  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3325
   Biowin6 (MITI Non-Linear Model):   0.1441
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1685
 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):  0.16 Pa (0.0012 mm Hg)
  Log Koa (Koawin est  ): 7.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87E-005 
       Octanol/air (Koa) model:  2.29E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000677 
       Mackay model           :  0.0015 
       Octanol/air (Koa) model:  0.00183 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2584 E-12 cm3/molecule-sec
      Half-Life =     1.295 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.542 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00109 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.57
      Log Koc:  1.830 

 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 = 0.792 (BCF = 6.198)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5123  hours   (213.5 days)
    Half-Life from Model Lake : 5.601E+004  hours   (2334 days)

 Removal In Wastewater Treatment:
    Total removal:               4.21  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.555           31.1         1000       
   Water     17.6            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  0.25            8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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