ChemSpider 2D Image | 2-Chloro-1-(4-hydroxy-3,5-dimethylphenyl)ethanone | C10H11ClO2

2-Chloro-1-(4-hydroxy-3,5-dimethylphenyl)ethanone

  • Molecular FormulaC10H11ClO2
  • Average mass198.646 Da
  • Monoisotopic mass198.044754 Da
  • ChemSpider ID2044922

More details:

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

2-Chlor-1-(4-hydroxy-3,5-dimethylphenyl)ethanon [German] [ACD/IUPAC Name]
2-chloro-1-(4-hydroxy-3,5-dimethylphenyl)ethan-1-one
2-Chloro-1-(4-hydroxy-3,5-dimethylphenyl)ethanone [ACD/IUPAC Name]
2-Chloro-1-(4-hydroxy-3,5-diméthylphényl)éthanone [French] [ACD/IUPAC Name]
40943-25-7 [RN]
Ethanone, 2-chloro-1-(4-hydroxy-3,5-dimethylphenyl)- [ACD/Index Name]
[40943-25-7] [RN]
2-Chloro-1-(2-methyl-2,3-dihydro-benzofuran-5-yl)-ethanone
2-Chloro-1-(4-hydroxy-3,5-dimethylphenyl)
2-Chloro-1-(4-hydroxy-3,5-dimethylphenyl) ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00232525 [DBID]
ZINC00169958 [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: 358.6±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.8±3.0 kJ/mol
    Flash Point: 170.7±26.5 °C
    Index of Refraction: 1.558
    Molar Refractivity: 52.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.53
    ACD/LogD (pH 5.5): 2.67
    ACD/BCF (pH 5.5): 63.43
    ACD/KOC (pH 5.5): 678.50
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 58.38
    ACD/KOC (pH 7.4): 624.47
    Polar Surface Area: 37 Å2
    Polarizability: 20.9±0.5 10-24cm3
    Surface Tension: 44.2±3.0 dyne/cm
    Molar Volume: 163.3±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.13E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00021 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):  1140
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8075.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.38E-010  atm-m3/mole
   Group Method:   4.66E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.469E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -7.747  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7736
   Biowin2 (Non-Linear Model)     :   0.4862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4712  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3409  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4530
   Biowin6 (MITI Non-Linear Model):   0.2240
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3982
 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):  0.028 Pa (0.00021 mm Hg)
  Log Koa (Koawin est  ): 10.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000107 
       Octanol/air (Koa) model:  0.00475 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00386 
       Mackay model           :  0.0085 
       Octanol/air (Koa) model:  0.276 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5342 E-12 cm3/molecule-sec
      Half-Life =     2.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.307 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00618 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  395.2
      Log Koc:  2.597 

 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 = 0.417 (BCF = 2.614)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.771E+006  hours   (7.378E+004 days)
    Half-Life from Model Lake : 1.932E+007  hours   (8.049E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       0.00383         56.6         1000       
   Water     15.7            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.138           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

    Click to predict properties on the Chemicalize site


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