ChemSpider 2D Image | dichloroxylenol | C8H8Cl2O

dichloroxylenol

  • Molecular FormulaC8H8Cl2O
  • Average mass191.055 Da
  • Monoisotopic mass189.995224 Da
  • ChemSpider ID8302

More details:

Featured data source
The Merck Index Online

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

133-53-9 [RN]
2,4-Dichlor-3,5-dimethylphenol [German] [ACD/IUPAC Name]
2,4-Dichloro-3,5-dimethylphenol [ACD/IUPAC Name]
2,4-Dichloro-3,5-diméthylphénol [French] [ACD/IUPAC Name]
205-109-9 [EINECS]
3,5-Dimethyl-2,4-dichlorophenol
51AC49OLT7
Benzene, 2,4-dichloro-1,3-dimethyl-5-hydroxy-
dcmx
Decasept
More...

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

332 [DBID]
HSDB 2778 [DBID]
MFCD00019981 [DBID]
AI3-24011 [DBID]
NSC 9774 [DBID]
NSC120320 [DBID]
NSC9774 [DBID]
ZINC00001280 [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: 266.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.5±3.0 kJ/mol
Flash Point: 114.5±19.9 °C
Index of Refraction: 1.573
Molar Refractivity: 47.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 614.36
ACD/KOC (pH 5.5): 3446.33
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 545.99
ACD/KOC (pH 7.4): 3062.80
Polar Surface Area: 20 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 144.3±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0011  (Modified Grain method)
    MP  (exp database):  83 deg C
    Subcooled liquid VP: 0.00393 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):  86.84
       log Kow used: 3.90 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  200 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  342.29 mg/L
    Wat Sol (Exper. database match) =  200.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-007  atm-m3/mole
   Group Method:   5.48E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.184E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -4.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.714
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5169
   Biowin2 (Non-Linear Model)     :   0.1581
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2704  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1440  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3115
   Biowin6 (MITI Non-Linear Model):   0.0993
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7267
 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):  0.524 Pa (0.00393 mm Hg)
  Log Koa (Koawin est  ): 8.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.73E-006 
       Octanol/air (Koa) model:  0.000127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000207 
       Mackay model           :  0.000458 
       Octanol/air (Koa) model:  0.0101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.7744 E-12 cm3/molecule-sec
      Half-Life =     0.541 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.491 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000332 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2002
      Log Koc:  3.302 

 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 = 1.900 (BCF = 79.47)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1478  hours   (61.59 days)
    Half-Life from Model Lake : 1.624E+004  hours   (676.7 days)

 Removal In Wastewater Treatment:
    Total removal:              25.74  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       0.427           13           1000       
   Water     16.6            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  3.1             8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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