Fluoro(4-²H)benzene

ChemSpider ID: 10429946
Molecular Formula: C₆H₄DF
Average mass: 97.108498 Da
Monoisotopic mass: 97.043808 Da
Systematic name

Fluoro(4-²H)benzene
SMILES and InChIs

SMILES:

[2H]c1ccc(F)cc1 Copied

Std. InChI:

InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H/i1D Copied

Std. InChIKey:

PYLWMHQQBFSUBP-MICDWDOJSA-N Copied
Cite this record
CSID:10429946, http://www.chemspider.com/Chemical-Structure.10429946.html (accessed 01:36, May 27, 2012) Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	2.27	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.27	ACD/LogD (pH 7.4):	2.27
ACD/BCF (pH 5.5):	31.28	ACD/BCF (pH 7.4):	31.28
ACD/KOC (pH 5.5):	409.15	ACD/KOC (pH 7.4):	409.15
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	0 Å²
Index of Refraction:	1.473	Molar Refractivity:	26.247 cm³
Molar Volume:	93.643 cm³	Polarizability:	10.405 10^-24cm³
Surface Tension:	27.4790000915527 dyne/cm	Density:	1.037 g/cm³
Flash Point:	-12.778 °C	Enthalpy of Vaporization:	31.19 kJ/mol
Boiling Point:	84.73 °C at 760 mmHg	Vapour Pressure:	79.859001159668 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.19
    Log Kow (Exper. database match) =  2.27
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  96.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -72.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  71.7  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -42.2 deg C
    BP  (exp database):  84.7 deg C
    VP  (exp database):  7.72E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1382
       log Kow used: 2.27 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1540 mg/L (30 deg C)
        Exper. Ref:  CHIOU,CT ET AL. (1977)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1430.7 mg/L
    Wat Sol (Exper. database match) =  1540.00
       Exper. Ref:  CHIOU,CT ET AL. (1977)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.29E-003  atm-m3/mole
   Group Method:   1.51E-002  atm-m3/mole
   Exper Database: 6.30E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.561E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (exp database)
  Log Kaw used:  -0.589  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0199
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6019  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7274  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4847
   Biowin6 (MITI Non-Linear Model):   0.0257
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5771
 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):  1.03E+004 Pa (77.2 mm Hg)
  Log Koa (Koawin est  ): 2.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.91E-010 
       Octanol/air (Koa) model:  1.77E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.05E-008 
       Mackay model           :  2.33E-008 
       Octanol/air (Koa) model:  1.42E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4424 E-12 cm3/molecule-sec
      Half-Life =     4.379 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    52.551 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.69E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  268
      Log Koc:  2.428 

 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 = 1.048 (BCF = 11.17)
       log Kow used: 2.27 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0063 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.091  hours
    Half-Life from Model Lake :      94.11  hours   (3.921 days)

 Removal In Wastewater Treatment:
    Total removal:              71.54  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     1.21  percent
    Total to Air:               70.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       39.7            372          1000       
   Water     45              900          1000       
   Soil      15.1            1.8e+003     1000       
   Sediment  0.25            8.1e+003     0          
     Persistence Time: 180 hr