InChI=1/C14H17F7N2O2/c1-7(2)10(24)23-11(25,8-5-3-4-6-9(8)22-23)12(15,16)13(17,18)14(19,20)21/h7-8,25H,3-6H2,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	3316188
Empirical Formula:	C₁₄H₁₇F₇N₂O₂
Molecular Weight:	378.2858
Nominal Mass:	378 Da
Average Mass:	378.2858 Da
Monoisotopic Mass:	378.117825 Da

Systematic Name:

3-(heptafluoropropyl)-2-(2-methylpropanoyl)-3,3a,4,5,6,7-hexahydro-2H-indazol-3-ol

SMILES:

FC(F)(F)C(F)(F)C(F)(F)C2(O)N(/N=C1/CCCCC12)C(=O)C(C)C Copy

InChI:

InChI=1/C14H17F7N2O2/c1-7(2)10(24)23-11(25,8-5-3-4-6-9(8)22-23)12(15,16)13(17,18)14(19,20)21/h7-8,25H,3-6H2,1-2H3 Copy

InChIKey:

VISPEFMAVYIQRR-UHFFFAOYAB

Std. InChI:

InChI=1S/C14H17F7N2O2/c1-7(2)10(24)23-11(25,8-5-3-4-6-9(8)22-23)12(15,16)13(17,18)14(19,20)21/h7-8,25H,3-6H2,1-2H3 Copy

Std. InChIKey:

VISPEFMAVYIQRR-UHFFFAOYSA-N

Patents

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Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	3.47	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.46	ACD/LogD (pH 7.4):	3.46
ACD/BCF (pH 5.5):	253.11	ACD/BCF (pH 7.4):	251.79
ACD/KOC (pH 5.5):	1827.6	ACD/KOC (pH 7.4):	1818.06
#H bond acceptors:	4	#H bond donors:	1
#Freely Rotating Bonds:	4	Polar Surface Area:	41.9 Å²
Index of Refraction:	1.481	Molar Refractivity:	71.53 cm³
Molar Volume:	251 cm³	Polarizability:	28.35 10^-24cm³
Surface Tension:	31.8 dyne/cm	Density:	1.5 g/cm³
Flash Point:	164.4 °C	Enthalpy of Vaporization:	68.63 kJ/mol
Boiling Point:	348.3 °C at 760 mmHg	Vapour Pressure:	3.11E-06 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.98E-007  (Modified Grain method)
    Subcooled liquid VP: 9.84E-006 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):  0.3709
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.57926 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.339E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -6.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5048
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2139  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5672  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0473
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9322
 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):  0.00131 Pa (9.84E-006 mm Hg)
  Log Koa (Koawin est  ): 10.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00229 
       Octanol/air (Koa) model:  0.0169 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0763 
       Mackay model           :  0.155 
       Octanol/air (Koa) model:  0.575 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4460 E-12 cm3/molecule-sec
      Half-Life =     0.692 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.310 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.318E+004
      Log Koc:  4.120 

 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 = 2.952 (BCF = 895.8)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.84E+004  hours   (2433 days)
    Half-Life from Model Lake : 6.372E+005  hours   (2.655E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       0.0249          16.6         1000       
   Water     3.67            4.32e+003    1000       
   Soil      86.4            8.64e+003    1000       
   Sediment  9.88            3.89e+004    0          
     Persistence Time: 7.78e+003 hr

SimBioSys LASSO