ChemSpider 2D Image | CZ5652000 | C6H4F2

CZ5652000

  • Molecular FormulaC6H4F2
  • Average mass114.093 Da
  • Monoisotopic mass114.028107 Da
  • ChemSpider ID21111806

More details:

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

1,3-Difluorbenzol [German] [ACD/IUPAC Name]
1,3-Difluorobenzene [ACD/IUPAC Name]
1,3-Difluorobenzène [French] [ACD/IUPAC Name]
1904537 [Beilstein]
206-746-5 [EINECS]
372-18-9 [RN]
Benzene, 1,3-difluoro- [ACD/Index Name]
CZ5652000
FR CF [WLN]
m-Difluorobenzene
More...

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

MFCD00000327 [DBID]
VO3C26WOC2 [DBID]
CCRIS 4693 [DBID]
D102008_ALDRICH [DBID]
NSC 10285 [DBID]
NSC10285 [DBID]
UNII:VO3C26WOC2 [DBID]
UNII-VO3C26WOC2 [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: 83.9±13.0 °C at 760 mmHg
Vapour Pressure: 82.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.1±0.0 kJ/mol
Flash Point: 2.2±0.0 °C
Index of Refraction: 1.449
Molar Refractivity: 26.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.81
ACD/KOC (pH 5.5): 441.73
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.81
ACD/KOC (pH 7.4): 441.73
Polar Surface Area: 0 Å2
Polarizability: 10.4±0.5 10-24cm3
Surface Tension: 26.3±3.0 dyne/cm
Molar Volume: 97.9±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) =  2.39
    Log Kow (Exper. database match) =  2.21
       Exper. Ref:  Dunn,WJ et al. (1983)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  91.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -68.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  78.2  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -69 deg C
    BP  (exp database):  82.6 deg C
    VP  (exp database):  8.28E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1366
       log Kow used: 2.21 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1140 mg/L (25 deg C)
        Exper. Ref:  EPA

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1475.2 mg/L
    Wat Sol (Exper. database match) =  1140.00
       Exper. Ref:  EPA

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.34E-003  atm-m3/mole
   Group Method:   4.25E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.595E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (exp database)
  Log Kaw used:  -0.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9268
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1332  (months      )
   Biowin4 (Primary Survey Model) :   3.7100  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4403
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  1.1E+004 Pa (82.8 mm Hg)
  Log Koa (Koawin est  ): 2.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.72E-010 
       Octanol/air (Koa) model:  1.33E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.82E-009 
       Mackay model           :  2.17E-008 
       Octanol/air (Koa) model:  1.06E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0594 E-12 cm3/molecule-sec
      Half-Life =     3.496 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    41.953 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.58E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  434
      Log Koc:  2.638 

 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 = 1.002 (BCF = 10.04)
       log Kow used: 2.21 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0425 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.105  hours
    Half-Life from Model Lake :      101.6  hours   (4.234 days)

 Removal In Wastewater Treatment:
    Total removal:              94.30  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.73  percent
    Total to Air:               93.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       35              83.9         1000       
   Water     61.5            1.44e+003    1000       
   Soil      3.15            2.88e+003    1000       
   Sediment  0.323           1.3e+004     0          
     Persistence Time: 137 hr

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