ChemSpider 2D Image | 2,4-DICHLOROBENZYLALCOHOL | C7H6Cl2O


  • Molecular FormulaC7H6Cl2O
  • Average mass177.028 Da
  • Monoisotopic mass175.979568 Da
  • ChemSpider ID14918

More details:

Featured data source

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

(2,4-Dichlorophenyl)methanol [ACD/IUPAC Name]
(2,4-Dichlorophényl)méthanol [French] [ACD/IUPAC Name]
(2,4-Dichlorphenyl)methanol [German] [ACD/IUPAC Name]
2,4-Dichlorobenzyl alcohol
Benzenemethanol, 2,4-dichloro- [ACD/Index Name]
12041-76-8 [RN]

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

35448_FLUKA [DBID]
AI3-20619 [DBID]
BRN 1448652 [DBID]
MFCD00004606 [DBID]
NSC 15635 [DBID]
NSC15635 [DBID]
ZINC00157458 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 268.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.5±3.0 kJ/mol
Flash Point: 115.0±17.2 °C
Index of Refraction: 1.583
Molar Refractivity: 42.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.23
ACD/KOC (pH 5.5): 507.28
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 42.23
ACD/KOC (pH 7.4): 507.28
Polar Surface Area: 20 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 127.2±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00062  (Modified Grain method)
    MP  (exp database):  59.5 deg C
    Subcooled liquid VP: 0.0013 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):  1762
       log Kow used: 2.36 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1000 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2186.6 mg/L
    Wat Sol (Exper. database match) =  1000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-007  atm-m3/mole
   Group Method:   3.38E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.196E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -5.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4572
   Biowin2 (Non-Linear Model)     :   0.0818
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5547  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3911  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3279
   Biowin6 (MITI Non-Linear Model):   0.1439
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1293
 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):  0.173 Pa (0.0013 mm Hg)
  Log Koa (Koawin est  ): 7.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E-005 
       Octanol/air (Koa) model:  1.16E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000625 
       Mackay model           :  0.00138 
       Octanol/air (Koa) model:  0.000924 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5845 E-12 cm3/molecule-sec
      Half-Life =     2.333 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.997 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.001 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.94
      Log Koc:  1.623 

 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 = 0.471 (BCF = 2.956)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.305E+004  hours   (960.4 days)
    Half-Life from Model Lake : 2.516E+005  hours   (1.048E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       0.244           56           1000       
   Water     18.7            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  0.12            8.1e+003     0          
     Persistence Time: 1.44e+003 hr


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