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Search term: CAKTVARYLWEKSA (Found by InChIKey (skeleton match))

ChemSpider 2D Image | Pentafluorobenzyl carbonochloridate | C8H2ClF5O2

Pentafluorobenzyl carbonochloridate

  • Molecular FormulaC8H2ClF5O2
  • Average mass260.545 Da
  • Monoisotopic mass259.966339 Da
  • ChemSpider ID2056259

More details:






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

(Pentafluorophenyl)methyl carbonochloridate
2,3,4,5,6-PENTAFLUOROBENZYL CHLOROFORMATE
Carbonochloridate de pentafluorobenzyle [French] [ACD/IUPAC Name]
Carbonochloridic acid, (2,3,4,5,6-pentafluorophenyl)methyl ester [ACD/Index Name]
Carbonochloridic acid, (pentafluorophenyl)methyl ester
Pentafluorbenzylcarbonochloridat [German] [ACD/IUPAC Name]
Pentafluorobenzyl carbonochloridate [ACD/IUPAC Name]
(2,3,4,5,6-pentafluorophenyl)methyl carbonochloridate
(2,3,4,5,6-pentafluorophenyl)methyl chloroformate
(perfluorophenyl)methyl carbonochloridate
More...

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

MFCD00798136 [DBID]
ZINC02569640 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 208.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.5±3.0 kJ/mol
Flash Point: 79.6±16.5 °C
Index of Refraction: 1.449
Molar Refractivity: 42.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 96.54
ACD/KOC (pH 5.5): 916.76
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 96.54
ACD/KOC (pH 7.4): 916.76
Polar Surface Area: 26 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 158.2±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  202.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.276  (Modified Grain method)
    Subcooled liquid VP: 0.287 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):  76.7
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  778.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.234E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -1.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -3.4264
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.5887  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5391  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0318
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8287
 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):  38.3 Pa (0.287 mm Hg)
  Log Koa (Koawin est  ): 4.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.84E-008 
       Octanol/air (Koa) model:  1.04E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.83E-006 
       Mackay model           :  6.27E-006 
       Octanol/air (Koa) model:  8.28E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0263 E-12 cm3/molecule-sec
      Half-Life =     5.278 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    63.342 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.55E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2167
      Log Koc:  3.336 

 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 = 1.491 (BCF = 30.99)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  0.000411 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.947  hours
    Half-Life from Model Lake :      178.4  hours   (7.433 days)

 Removal In Wastewater Treatment:
    Total removal:              19.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     4.07  percent
    Total to Air:               15.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.33            127          1000       
   Water     12.1            4.32e+003    1000       
   Soil      83.4            8.64e+003    1000       
   Sediment  0.235           3.89e+004    0          
     Persistence Time: 1.14e+003 hr




                    

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