ChemSpider 2D Image | CZ5566877 | C7H3Cl2F3

CZ5566877

  • Molecular FormulaC7H3Cl2F3
  • Average mass215.000 Da
  • Monoisotopic mass213.956390 Da
  • ChemSpider ID9071

More details:

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

2,4-Dichlor-1-(trifluormethyl)benzol [German] [ACD/IUPAC Name]
2,4-DICHLORO(TRIFLUOROMETHYL)BENZENE
2,4-Dichloro-1-(trifluoromethyl)benzene [ACD/IUPAC Name]
2,4-Dichloro-1-(trifluorométhyl)benzène [French] [ACD/IUPAC Name]
2,4-Dichlorobenzotrifluoride
2,4-Dichloro-α,α,α-trifluorotoluene
206-278-1 [EINECS]
320-60-5 [RN]
Benzene, 2,4-dichloro-1-(trifluoromethyl)- [ACD/Index Name]
CZ5566877
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

18V6ZM0FJT [DBID]
MFCD00000582 [DBID]
152250_ALDRICH [DBID]
CCRIS 4693 [DBID]
UNII:18V6ZM0FJT [DBID]
UNII-18V6ZM0FJT [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 193.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.2±3.0 kJ/mol
Flash Point: 78.1±19.4 °C
Index of Refraction: 1.471
Molar Refractivity: 41.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 4.12
ACD/BCF (pH 5.5): 794.49
ACD/KOC (pH 5.5): 4144.64
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 794.49
ACD/KOC (pH 7.4): 4144.64
Polar Surface Area: 0 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 27.5±3.0 dyne/cm
Molar Volume: 146.8±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  180.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -26 deg C
    BP  (exp database):  177.52 deg C
    VP  (exp database):  1.11E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.669
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8377 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.557E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  0.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2401
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7979  (months      )
   Biowin4 (Primary Survey Model) :   2.9325  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1616
   Biowin6 (MITI Non-Linear Model):   0.0000
 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):  148 Pa (1.11 mm Hg)
  Log Koa (Koawin est  ): 4.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-008 
       Octanol/air (Koa) model:  4.06E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.32E-007 
       Mackay model           :  1.62E-006 
       Octanol/air (Koa) model:  3.25E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1939 E-12 cm3/molecule-sec
      Half-Life =    55.149 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.18E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3162
      Log Koc:  3.500 

 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 = 2.569 (BCF = 370.4)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  0.0257 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.53  hours
    Half-Life from Model Lake :      139.6  hours   (5.818 days)

 Removal In Wastewater Treatment:
    Total removal:              92.87  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:    26.62  percent
    Total to Air:               66.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       12.4            1.32e+003    1000       
   Water     14.1            1.44e+003    1000       
   Soil      65.9            2.88e+003    1000       
   Sediment  7.57            1.3e+004     0          
     Persistence Time: 595 hr

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