ChemSpider 2D Image | Cloflubicyne | C11H6Cl2F6N2

Cloflubicyne

  • Molecular FormulaC11H6Cl2F6N2
  • Average mass351.075 Da
  • Monoisotopic mass349.981232 Da
  • ChemSpider ID2328106

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,4R,5S,6R)-5,6-Dichlor-3,3-bis(trifluormethyl)bicyclo[2.2.1]heptan-2,2-dicarbonitril [German] [ACD/IUPAC Name]
(1S,4R,5S,6R)-5,6-Dichloro-3,3-bis(trifluoromethyl)bicyclo[2.2.1]heptane-2,2-dicarbonitrile [ACD/IUPAC Name]
(1S,4R,5S,6R)-5,6-Dichloro-3,3-bis(trifluorométhyl)bicyclo[2.2.1]heptane-2,2-dicarbonitrile [French] [ACD/IUPAC Name]
224790-70-9 [RN]
Bicyclo[2.2.1]heptane-2,2-dicarbonitrile, 5,6-dichloro-3,3-bis(trifluoromethyl)-, (1S,4R,5S,6R)- [ACD/Index Name]
Cloflubicyne
MFCD00236471
5,6-Dichloro-3,3-bis(trifluoromethyl)bicyclo(2.2.1)heptane-2,2-dicarbonitrile (exo,exo)-
82947-62-4 [RN]
Bicyclo(2.2.1)heptane-2,2-dicarbonitrile, 3,3-bis(trifluoromethyl)-5,6-dichloro-, (exo,exo)-
More...

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

BRN 4880707 [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: 386.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.6±3.0 kJ/mol
    Flash Point: 187.7±27.9 °C
    Index of Refraction: 1.454
    Molar Refractivity: 59.1±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.98
    ACD/LogD (pH 5.5): 3.69
    ACD/BCF (pH 5.5): 374.24
    ACD/KOC (pH 5.5): 2418.06
    ACD/LogD (pH 7.4): 3.69
    ACD/BCF (pH 7.4): 374.24
    ACD/KOC (pH 7.4): 2418.06
    Polar Surface Area: 48 Å2
    Polarizability: 23.4±0.5 10-24cm3
    Surface Tension: 37.5±5.0 dyne/cm
    Molar Volume: 218.2±5.0 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) =  5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.11E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000296 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):  0.0793
       log Kow used: 5.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.5102 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.394E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.41  (KowWin est)
  Log Kaw used:  -5.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.536
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4371
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.4620  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.1539  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1222
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1761
 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):  0.0395 Pa (0.000296 mm Hg)
  Log Koa (Koawin est  ): 10.536
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.6E-005 
       Octanol/air (Koa) model:  0.00843 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00274 
       Mackay model           :  0.00604 
       Octanol/air (Koa) model:  0.403 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8622 E-12 cm3/molecule-sec
      Half-Life =     5.744 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    68.925 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00439 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.125E+004
      Log Koc:  4.910 

 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 = 3.467 (BCF = 2929)
       log Kow used: 5.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5997  hours   (249.9 days)
    Half-Life from Model Lake : 6.557E+004  hours   (2732 days)

 Removal In Wastewater Treatment:
    Total removal:              87.04  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.30  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.128           138          1000       
   Water     2.54            4.32e+003    1000       
   Soil      68              8.64e+003    1000       
   Sediment  29.3            3.89e+004    0          
     Persistence Time: 8.75e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement