ChemSpider 2D Image | 1,1,1,7,7,7-Hexafluoro-4-(isopropylimino)-2,6-bis(trifluoromethyl)-2,6-heptanediol | C12H13F12NO2

1,1,1,7,7,7-Hexafluoro-4-(isopropylimino)-2,6-bis(trifluoromethyl)-2,6-heptanediol

  • Molecular FormulaC12H13F12NO2
  • Average mass431.218 Da
  • Monoisotopic mass431.075470 Da
  • ChemSpider ID2040020

More details:






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

1,1,1,7,7,7-Hexafluor-4-(isopropylimino)-2,6-bis(trifluormethyl)-2,6-heptandiol [German] [ACD/IUPAC Name]
1,1,1,7,7,7-Hexafluoro-4-(isopropylimino)-2,6-bis(trifluoromethyl)-2,6-heptanediol [ACD/IUPAC Name]
1,1,1,7,7,7-Hexafluoro-4-(isopropylimino)-2,6-bis(trifluorométhyl)-2,6-heptanediol [French] [ACD/IUPAC Name]
1,1,1,7,7,7-Hexafluoro-4-(isopropylimino)-2,6-bis(trifluoromethyl)heptane-2,6-diol
2,6-Heptanediol, 1,1,1,7,7,7-hexafluoro-4-[(1-methylethyl)imino]-2,6-bis(trifluoromethyl)- [ACD/Index Name]
1,1,1,7,7,7-Hexafluoro-2,6-dihydroxy-
1,1,1,7,7,7-HEXAFLUORO-2,6-DIHYDROXY-2,6-BISTRIFLUOROMETHYL-4-ISOPROPYLIMINOHEPTANE
1,1,1,7,7,7-HEXAFLUORO-2,6-DIHYDROXY-4-ISOPROPYLIMINO-2,6-BIS(TRIFLUOROMETHYL)HEPTANE
2,6-bis(trifluoromethylisopropyl)iminoheptane
723294-80-2 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 344.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 68.2±6.0 kJ/mol
    Flash Point: 162.3±27.9 °C
    Index of Refraction: 1.359
    Molar Refractivity: 63.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 10.93
    ACD/LogD (pH 5.5): 5.55
    ACD/BCF (pH 5.5): 8936.92
    ACD/KOC (pH 5.5): 21188.48
    ACD/LogD (pH 7.4): 5.68
    ACD/BCF (pH 7.4): 12035.22
    ACD/KOC (pH 7.4): 28534.20
    Polar Surface Area: 53 Å2
    Polarizability: 25.3±0.5 10-24cm3
    Surface Tension: 21.5±7.0 dyne/cm
    Molar Volume: 290.3±7.0 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) =  5.61
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  237.08  (Adapted Stein & Brown method)
        Melting Pt (deg C):  44.17  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00299  (Modified Grain method)
        Subcooled liquid VP: 0.00446 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):  0.03135
           log Kow used: 5.61 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.034072 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Schiff Bases
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.24E-004  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.412E-002 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.61  (KowWin est)
      Log Kaw used:  -1.761  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.371
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -1.9073
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):  -0.2299  (recalcitrant)
       Biowin4 (Primary Survey Model) :   1.8211  (months      )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1780
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1054
     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):  0.595 Pa (0.00446 mm Hg)
      Log Koa (Koawin est  ): 7.371
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.04E-006 
           Octanol/air (Koa) model:  5.77E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000182 
           Mackay model           :  0.000403 
           Octanol/air (Koa) model:  0.000461 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  11.2856 E-12 cm3/molecule-sec
          Half-Life =     0.948 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    11.373 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000293 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4975
          Log Koc:  3.697 
    
     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 = 3.623 (BCF = 4202)
           log Kow used: 5.61 (estimated)
    
     Volatilization from Water:
        Henry LC:  0.000424 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      4.986  hours
        Half-Life from Model Lake :      228.5  hours   (9.522 days)
    
     Removal In Wastewater Treatment:
        Total removal:              89.73  percent
        Total biodegradation:        0.74  percent
        Total sludge adsorption:    88.10  percent
        Total to Air:                0.89  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.19            22.7         1000       
       Water     1.8             4.32e+003    1000       
       Soil      67.5            8.64e+003    1000       
       Sediment  30.5            3.89e+004    0          
         Persistence Time: 6.12e+003 hr
    
    
    
    
                        

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