ChemSpider 2D Image | CZ1225500 | C6ClF5

CZ1225500

  • Molecular FormulaC6ClF5
  • Average mass202.509 Da
  • Monoisotopic mass201.960876 Da
  • ChemSpider ID9203

More details:

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

1-Chlor-2,3,4,5,6-pentafluorbenzol [German] [ACD/IUPAC Name]
1-chloranyl-2,3,4,5,6-pentakis(fluoranyl)benzene
1-Chloro-2,3,4,5,6-pentafluorobenzene [ACD/IUPAC Name]
1-Chloro-2,3,4,5,6-pentafluorobenzène [French] [ACD/IUPAC Name]
206-450-6 [EINECS]
344-07-0 [RN]
Benzene, 1-chloro-2,3,4,5,6-pentafluoro- [ACD/Index Name]
Chloropentafluorobenzene
CZ1225500
[344-07-0] [RN]
More...

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

MFCD00000534 [DBID]
193666_ALDRICH [DBID]
25760_FLUKA [DBID]
CCRIS 2394 [DBID]
NSC 96886 [DBID]
NSC96886 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 123.8±35.0 °C at 760 mmHg
Vapour Pressure: 15.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.8±0.0 kJ/mol
Flash Point: 29.5±19.4 °C
Index of Refraction: 1.422
Molar Refractivity: 31.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 85.39
ACD/KOC (pH 5.5): 839.64
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 85.39
ACD/KOC (pH 7.4): 839.64
Polar Surface Area: 0 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 26.9±3.0 dyne/cm
Molar Volume: 122.4±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  113.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  17.2  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  117.9 deg C
    VP  (exp database):  1.78E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  33.12
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  348.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.64E-003  atm-m3/mole
   Group Method:   8.10E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.384E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -0.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -3.5812
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.5103  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4575  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2027
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4338
 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):  2.37E+003 Pa (17.8 mm Hg)
  Log Koa (Koawin est  ): 4.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E-009 
       Octanol/air (Koa) model:  3.03E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.57E-008 
       Mackay model           :  1.01E-007 
       Octanol/air (Koa) model:  2.43E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1275 E-12 cm3/molecule-sec
      Half-Life =    83.904 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.34E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3380
      Log Koc:  3.529 

 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 = 2.102 (BCF = 126.6)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  0.81 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.453  hours
    Half-Life from Model Lake :      135.2  hours   (5.632 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.70  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     9.05  percent
    Total to Air:               90.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       43.8            2.01e+003    1000       
   Water     46.2            4.32e+003    1000       
   Soil      2.56            8.64e+003    1000       
   Sediment  7.43            3.89e+004    0          
     Persistence Time: 197 hr

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