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ChemSpider 2D Image | 3-Fluorobenzyl alcohol | C7H7FO

3-Fluorobenzyl alcohol

  • Molecular FormulaC7H7FO
  • Average mass126.128 Da
  • Monoisotopic mass126.048096 Da
  • ChemSpider ID61323

More details:

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

(3-Fluorophenyl)methanol
(3-Fluorophényl)méthanol [French] [ACD/IUPAC Name]
(3-Fluorphenyl)methanol [German] [ACD/IUPAC Name]
207-265-3 [EINECS]
2242511 [Beilstein]
3-Fluorobenzyl alcohol [ACD/IUPAC Name]
456-47-3 [RN]
Benzenemethanol, 3-fluoro- [ACD/Index Name]
Benzyl alcohol, m-fluoro-
m-Fluorobenzyl alcohol [ACD/IUPAC Name]
More...

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

MFCD00004631 [DBID] [MDL number]
162507_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC 66830 [DBID]
NSC158273 [DBID]
NSC66830 [DBID]
ZINC00157155 [DBID]
ZINC00388395 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 204.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.6±3.0 kJ/mol
Flash Point: 90.6±0.0 °C
Index of Refraction: 1.521
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: 1.09
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 5.00
ACD/KOC (pH 5.5): 110.15
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 5.00
ACD/KOC (pH 7.4): 110.15
Polar Surface Area: 20 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 107.5±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  201.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0694  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  201 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.506e+004
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32742 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-007  atm-m3/mole
   Group Method:   1.31E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.596E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -4.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0362
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6735  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8087  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4926
   Biowin6 (MITI Non-Linear Model):   0.0231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5798
 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):  8.32 Pa (0.0624 mm Hg)
  Log Koa (Koawin est  ): 6.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.61E-007 
       Octanol/air (Koa) model:  4.51E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.3E-005 
       Mackay model           :  2.88E-005 
       Octanol/air (Koa) model:  3.61E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.4780 E-12 cm3/molecule-sec
      Half-Life =     1.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.542 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.09E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.37
      Log Koc:  1.404 

 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 = -0.368 (BCF = 0.429)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5021  hours   (209.2 days)
    Half-Life from Model Lake : 5.486E+004  hours   (2286 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.82            27.1         1000       
   Water     41.3            900          1000       
   Soil      57.8            1.8e+003     1000       
   Sediment  0.0943          8.1e+003     0          
     Persistence Time: 803 hr

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