ChemSpider 2D Image | 3-(2,4-Dichlorophenyl)prop-2-en-1-ol | C9H8Cl2O

3-(2,4-Dichlorophenyl)prop-2-en-1-ol

  • Molecular FormulaC9H8Cl2O
  • Average mass203.065 Da
  • Monoisotopic mass201.995224 Da
  • ChemSpider ID8663752

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(2,4-Dichlorophenyl)-2-propen-1-ol [ACD/IUPAC Name]
(2E)-3-(2,4-Dichlorophényl)-2-propén-1-ol [French] [ACD/IUPAC Name]
(2E)-3-(2,4-Dichlorophenyl)prop-2-en-1-ol
(2E)-3-(2,4-Dichlorphenyl)-2-propen-1-ol [German] [ACD/IUPAC Name]
148775-23-9 [RN]
1504-59-2 [RN]
2-Propen-1-ol, 3-(2,4-dichlorophenyl)-, (2E)- [ACD/Index Name]
3-(2,4-Dichlorophenyl)prop-2-en-1-ol
(E)-3-(2,4-dichlorophenyl)prop-2-en-1-ol
3-(2,4-Dichlorophenyl)-2-propen-1-ol [ACD/IUPAC Name]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 339.3±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.5±3.0 kJ/mol
    Flash Point: 133.7±19.1 °C
    Index of Refraction: 1.622
    Molar Refractivity: 53.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.61
    ACD/LogD (pH 5.5): 2.82
    ACD/BCF (pH 5.5): 81.40
    ACD/KOC (pH 5.5): 811.42
    ACD/LogD (pH 7.4): 2.82
    ACD/BCF (pH 7.4): 81.40
    ACD/KOC (pH 7.4): 811.42
    Polar Surface Area: 20 Å2
    Polarizability: 21.2±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 151.8±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.55E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000131 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):  289
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  467.91 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.69E-008  atm-m3/mole
   Group Method:   6.29E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.207E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -5.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4448
   Biowin2 (Non-Linear Model)     :   0.0580
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4972  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3535  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3679
   Biowin6 (MITI Non-Linear Model):   0.1274
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2430
 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):  0.0175 Pa (0.000131 mm Hg)
  Log Koa (Koawin est  ): 8.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000172 
       Octanol/air (Koa) model:  9.31E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00617 
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  0.00739 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.7162 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  68.3162 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.114 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.879 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  142.7
      Log Koc:  2.154 

 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 = 1.061 (BCF = 11.52)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.327E+004  hours   (552.7 days)
    Half-Life from Model Lake : 1.448E+005  hours   (6035 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       0.0783          2.06         1000       
   Water     18              900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  0.55            8.1e+003     0          
     Persistence Time: 1.11e+003 hr

    Click to predict properties on the Chemicalize site


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