ChemSpider 2D Image | 3,5-Dichloro-4-methoxyphenol | C7H6Cl2O2

3,5-Dichloro-4-methoxyphenol

  • Molecular FormulaC7H6Cl2O2
  • Average mass193.027 Da
  • Monoisotopic mass191.974487 Da
  • ChemSpider ID83505

More details:

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

3,5-Dichlor-4-methoxyphenol [German] [ACD/IUPAC Name]
3,5-Dichloro-4-methoxyphenol [ACD/IUPAC Name]
3,5-Dichloro-4-méthoxyphénol [French] [ACD/IUPAC Name]
3,5-dichloro-p-anisyl alcohol
56680-68-3 [RN]
Phenol, 3,5-dichloro-4-methoxy- [ACD/Index Name]
2,6-dichloro-4-hydroxyanisole
3,5-Dichloro-4-methoxyphenol; 3,5-dichloro-4-methoxy-Phenol
3,5-DICHLORO-4-METHOXYPHENOL; 3,5-DICHLORO-4-METHOXY-PHENOL
3,5-Dichloro-4-methoxyphenol;3,5-dichloro-4-methoxy-Phenol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 292.1±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 55.3±3.0 kJ/mol
    Flash Point: 130.5±25.9 °C
    Index of Refraction: 1.571
    Molar Refractivity: 44.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.06
    ACD/LogD (pH 5.5): 3.23
    ACD/BCF (pH 5.5): 168.34
    ACD/KOC (pH 5.5): 1364.56
    ACD/LogD (pH 7.4): 3.20
    ACD/BCF (pH 7.4): 157.28
    ACD/KOC (pH 7.4): 1274.98
    Polar Surface Area: 29 Å2
    Polarizability: 17.7±0.5 10-24cm3
    Surface Tension: 44.5±3.0 dyne/cm
    Molar Volume: 135.8±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0015  (Modified Grain method)
    Subcooled liquid VP: 0.00379 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):  623.1
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1828.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-008  atm-m3/mole
   Group Method:   3.88E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.114E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -6.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5385
   Biowin2 (Non-Linear Model)     :   0.3529
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3577  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3554  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4265
   Biowin6 (MITI Non-Linear Model):   0.1955
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0198
 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):  0.505 Pa (0.00379 mm Hg)
  Log Koa (Koawin est  ): 9.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.94E-006 
       Octanol/air (Koa) model:  0.00025 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000214 
       Mackay model           :  0.000475 
       Octanol/air (Koa) model:  0.0196 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.2355 E-12 cm3/molecule-sec
      Half-Life =     0.702 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.425 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000345 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  521.4
      Log Koc:  2.717 

 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 = 1.120 (BCF = 13.17)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2098  hours   (87.41 days)
    Half-Life from Model Lake :   2.3E+004  hours   (958.5 days)

 Removal In Wastewater Treatment:
    Total removal:               4.81  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.533           16.8         1000       
   Water     19              900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  0.333           8.1e+003     0          
     Persistence Time: 1.09e+003 hr

    Click to predict properties on the Chemicalize site


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