ChemSpider 2D Image | 2,3-Dichlorofluorobenzene | C6H3Cl2F

2,3-Dichlorofluorobenzene

  • Molecular FormulaC6H3Cl2F
  • Average mass164.992 Da
  • Monoisotopic mass163.959579 Da
  • ChemSpider ID106341

More details:

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

1,2-Dichlor-3-fluorbenzol [German] [ACD/IUPAC Name]
1,2-Dichloro-3-fluorobenzene [ACD/IUPAC Name]
1,2-Dichloro-3-fluorobenzène [French] [ACD/IUPAC Name]
2,3-Dichlorofluorobenzene
36556-50-0 [RN]
Benzene, 1,2-dichloro-3-fluoro- [ACD/Index Name]
[36556-50-0] [RN]
2,3-dichloro-1-fluorobenzene
2,3-Dichlorofluorobenzene (en)
2,3-Dichlorofluorobenzene [36556-50-0]
More...

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

MFCD00060647 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 175.8±20.0 °C at 760 mmHg
Vapour Pressure: 1.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.5±3.0 kJ/mol
Flash Point: 61.0±15.2 °C
Index of Refraction: 1.525
Molar Refractivity: 36.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 214.73
ACD/KOC (pH 5.5): 1624.73
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 214.73
ACD/KOC (pH 7.4): 1624.73
Polar Surface Area: 0 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 117.5±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  169.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  68.92
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  101.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-003  atm-m3/mole
   Group Method:   1.09E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.977E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -0.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5058
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0144  (months      )
   Biowin4 (Primary Survey Model) :   3.2925  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2757
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2548
 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):  191 Pa (1.43 mm Hg)
  Log Koa (Koawin est  ): 4.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E-008 
       Octanol/air (Koa) model:  5.26E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.68E-007 
       Mackay model           :  1.26E-006 
       Octanol/air (Koa) model:  4.21E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5016 E-12 cm3/molecule-sec
      Half-Life =    21.322 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.14E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  732.5
      Log Koc:  2.865 

 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 = 1.981 (BCF = 95.82)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  0.0109 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.38  hours
    Half-Life from Model Lake :      122.8  hours   (5.115 days)

 Removal In Wastewater Treatment:
    Total removal:              82.14  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     7.78  percent
    Total to Air:               74.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       20.3            512          1000       
   Water     23.8            1.44e+003    1000       
   Soil      54              2.88e+003    1000       
   Sediment  1.95            1.3e+004     0          
     Persistence Time: 359 hr

Click to predict properties on the Chemicalize site


Advertisement