ChemSpider 2D Image | (3-Fluoro-2-methylphenyl)methanol | C8H9FO

(3-Fluoro-2-methylphenyl)methanol

  • Molecular FormulaC8H9FO
  • Average mass140.155 Da
  • Monoisotopic mass140.063736 Da
  • ChemSpider ID2059477

More details:

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

(3-Fluor-2-methylphenyl)methanol [German] [ACD/IUPAC Name]
(3-Fluoro-2-methylphenyl)methan-1-ol
(3-Fluoro-2-methylphenyl)methanol [ACD/IUPAC Name]
(3-Fluoro-2-méthylphényl)méthanol [French] [ACD/IUPAC Name]
3-Fluoro-2-methylbenzenemethanol
Benzenemethanol, 3-fluoro-2-methyl- [ACD/Index Name]
Q1R CF B1 [WLN]
(3-Fluoro-2-methylphenyl)methanol, (3-Fluoro-o-tolyl)methanol
(3-Fluoro-2-methylphenyl)methanol; (3-Fluoro-o-tolyl)methanol
[500912-13-0] [RN]
More...

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

CCRIS 4693 [DBID]
ZINC02510746 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 215.8±25.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 47.8±3.0 kJ/mol
    Flash Point: 104.0±9.9 °C
    Index of Refraction: 1.518
    Molar Refractivity: 37.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.55
    ACD/LogD (pH 5.5): 1.63
    ACD/BCF (pH 5.5): 10.16
    ACD/KOC (pH 5.5): 182.95
    ACD/LogD (pH 7.4): 1.63
    ACD/BCF (pH 7.4): 10.16
    ACD/KOC (pH 7.4): 182.95
    Polar Surface Area: 20 Å2
    Polarizability: 14.9±0.5 10-24cm3
    Surface Tension: 37.2±3.0 dyne/cm
    Molar Volume: 123.7±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.021  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7503
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10853 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-007  atm-m3/mole
   Group Method:   1.41E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.162E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -4.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0842
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5676  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7199  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4841
   Biowin6 (MITI Non-Linear Model):   0.0187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3034
 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):  2.57 Pa (0.0193 mm Hg)
  Log Koa (Koawin est  ): 6.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-006 
       Octanol/air (Koa) model:  1.42E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.21E-005 
       Mackay model           :  9.33E-005 
       Octanol/air (Koa) model:  0.000113 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.9848 E-12 cm3/molecule-sec
      Half-Life =     0.974 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.685 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.77E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.81
      Log Koc:  1.632 

 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 = 0.054 (BCF = 1.132)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4917  hours   (204.9 days)
    Half-Life from Model Lake : 5.374E+004  hours   (2239 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.657           23.4         1000       
   Water     31.2            900          1000       
   Soil      68.1            1.8e+003     1000       
   Sediment  0.0995          8.1e+003     0          
     Persistence Time: 931 hr

    Click to predict properties on the Chemicalize site


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