ChemSpider 2D Image | 2,4-Difluorobenzyl alcohol | C7H6F2O

2,4-Difluorobenzyl alcohol

  • Molecular FormulaC7H6F2O
  • Average mass144.119 Da
  • Monoisotopic mass144.038666 Da
  • ChemSpider ID82950

More details:

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

(2,4-difluorophenyl)methanol [ACD/IUPAC Name]
(2,4-Difluorophényl)méthanol [French] [ACD/IUPAC Name]
(2,4-Difluorphenyl)methanol [German] [ACD/IUPAC Name]
2,4-Difluorobenzenemethanol
2,4-Difluorobenzyl alcohol [ACD/IUPAC Name]
2,4-DIFLUOROBENZYL ALCOHOL 2,4-DIFLUORO-1-(HYDROXYMETHYL)BENZENE
260-191-3 [EINECS]
56456-47-4 [RN]
Benzenemethanol, 2,4-difluoro- [ACD/Index Name]
Q1R BF DF [WLN]
More...

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

290270_ALDRICH [DBID]
CCRIS 4693 [DBID]
MFCD00009983 [DBID]
ZINC00409278 [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: 194.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.5±3.0 kJ/mol
Flash Point: 90.0±0.0 °C
Index of Refraction: 1.497
Molar Refractivity: 32.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.18
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 5.95
ACD/KOC (pH 5.5): 124.68
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.95
ACD/KOC (pH 7.4): 124.68
Polar Surface Area: 20 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 111.7±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  196.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.091  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.428e+004
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32492 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-007  atm-m3/mole
   Group Method:   3.70E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.208E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -4.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7823
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2268  (months      )
   Biowin4 (Primary Survey Model) :   3.7962  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4482
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6752
 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):  10.9 Pa (0.0815 mm Hg)
  Log Koa (Koawin est  ): 6.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.76E-007 
       Octanol/air (Koa) model:  6.12E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.97E-006 
       Mackay model           :  2.21E-005 
       Octanol/air (Koa) model:  4.9E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1363 E-12 cm3/molecule-sec
      Half-Life =     1.499 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.986 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.6E-005 (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 = -0.213 (BCF = 0.612)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1901  hours   (79.2 days)
    Half-Life from Model Lake : 2.084E+004  hours   (868.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       1.08            36           1000       
   Water     41              1.44e+003    1000       
   Soil      57.8            2.88e+003    1000       
   Sediment  0.104           1.3e+004     0          
     Persistence Time: 940 hr

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