ChemSpider 2D Image | 2,4-Dichloro-1-fluoro-3,5-dimethylbenzene | C8H7Cl2F

2,4-Dichloro-1-fluoro-3,5-dimethylbenzene

  • Molecular FormulaC8H7Cl2F
  • Average mass193.046 Da
  • Monoisotopic mass191.990891 Da
  • ChemSpider ID8012737

More details:

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

2,4-Dichlor-1-fluor-3,5-dimethylbenzol [German] [ACD/IUPAC Name]
2,4-Dichloro-1-fluoro-3,5-dimethylbenzene [ACD/IUPAC Name]
2,4-DICHLORO-1-FLUORO-3,5-DIMETHYL-BENZENE
2,4-Dichloro-1-fluoro-3,5-diméthylbenzène [French] [ACD/IUPAC Name]
214774-61-5 [RN]
Benzene, 2,4-dichloro-1-fluoro-3,5-dimethyl- [ACD/Index Name]
2,4-Dichloro-1,3-dimethyl-5-fluorobenzene
2,4-DICHLORO-5-FLUORO-1,3-XYLENE
97%
BENZENE,2,4-DICHLORO-1-FLUORO-3,5-DIMETHYL-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 228.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.6±3.0 kJ/mol
Flash Point: 101.9±19.4 °C
Index of Refraction: 1.521
Molar Refractivity: 45.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 1761.09
ACD/KOC (pH 5.5): 7327.02
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1761.09
ACD/KOC (pH 7.4): 7327.02
Polar Surface Area: 0 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 150.1±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.191  (Modified Grain method)
    Subcooled liquid VP: 0.196 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.855
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.567 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-003  atm-m3/mole
   Group Method:   1.25E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.286E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -0.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4098
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8027  (months      )
   Biowin4 (Primary Survey Model) :   3.1149  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2587
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8074
 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):  26.1 Pa (0.196 mm Hg)
  Log Koa (Koawin est  ): 5.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-007 
       Octanol/air (Koa) model:  5.43E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.15E-006 
       Mackay model           :  9.18E-006 
       Octanol/air (Koa) model:  4.35E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6910 E-12 cm3/molecule-sec
      Half-Life =     6.325 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    75.903 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.67E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2002
      Log Koc:  3.302 

 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 = 2.824 (BCF = 667.3)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  0.0125 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.483  hours
    Half-Life from Model Lake :      132.7  hours   (5.528 days)

 Removal In Wastewater Treatment:
    Total removal:              89.12  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    42.45  percent
    Total to Air:               46.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.03            152          1000       
   Water     7.58            1.44e+003    1000       
   Soil      79.4            2.88e+003    1000       
   Sediment  9               1.3e+004     0          
     Persistence Time: 1.11e+003 hr

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