ChemSpider 2D Image | nivazol | C28H31FN2O

nivazol

  • Molecular FormulaC28H31FN2O
  • Average mass430.557 Da
  • Monoisotopic mass430.242035 Da
  • ChemSpider ID8086226

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(17a)-2'-(4-Fluorophenyl)-2'H-pregna-2,4-dien-20-yno[3,2-c]pyrazol-17-ol
(1R,3aS,3bR,10aR,10bS,12aS)-1-Ethinyl-7-(4-fluorphenyl)-10a,12a-dimethyl-1,2,3,3a,3b,4,5,7,10,10a,10b,11,12,12a-tetradecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-ol [German] [ACD/IUPAC Name]
(1R,3aS,3bR,10aR,10bS,12aS)-1-Ethynyl-7-(4-fluorophenyl)-10a,12a-dimethyl-1,2,3,3a,3b,4,5,7,10,10a,10b,11,12,12a-tetradecahydrocyclopenta[5,6]naphtho[1,2-f]indazol-1-ol [ACD/IUPAC Name]
(1R,3aS,3bR,10aR,10bS,12aS)-1-Éthynyl-7-(4-fluorophényl)-10a,12a-diméthyl-1,2,3,3a,3b,4,5,7,10,10a,10b,11,12,12a-tétradécahydrocyclopenta[5,6]naphto[1,2-f]indazol-1-ol [French] [ACD/IUPAC Name]
2'-(p-Fluorophenyl)-2'H-17a-pregna-2,4-dien-20-yno[3,2-c]pyrazol-17-ol
24358-76-7 [RN]
246-202-4 [EINECS]
Cyclopenta[5,6]naphth[1,2-f]indazol-1-ol, 1-ethynyl-7-(4-fluorophenyl)-1,2,3,3a,3b,4,5,7,10,10a,10b,11,12,12a-tetradecahydro-10a,12a-dimethyl-, (1R,3aS,3bR,10aR,10bS,12aS)- [ACD/Index Name]
nivazol
D05194
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Win 27914 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 551.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.5±3.0 kJ/mol
Flash Point: 287.1±30.1 °C
Index of Refraction: 1.654
Molar Refractivity: 125.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.79
ACD/LogD (pH 5.5): 5.86
ACD/BCF (pH 5.5): 16598.29
ACD/KOC (pH 5.5): 36500.82
ACD/LogD (pH 7.4): 5.86
ACD/BCF (pH 7.4): 16599.07
ACD/KOC (pH 7.4): 36502.54
Polar Surface Area: 38 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 46.1±7.0 dyne/cm
Molar Volume: 341.0±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) =  6.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.78E-013  (Modified Grain method)
    Subcooled liquid VP: 5.84E-011 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):  0.01441
       log Kow used: 6.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1654 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.879E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.02  (KowWin est)
  Log Kaw used:  -11.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.114
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7645
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1295  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7111  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2005
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5999
 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):  7.79E-009 Pa (5.84E-011 mm Hg)
  Log Koa (Koawin est  ): 17.114
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  385 
       Octanol/air (Koa) model:  3.19E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.9864 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.653000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.014 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.855E+006
      Log Koc:  6.268 

 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 = 3.932 (BCF = 8543)
       log Kow used: 6.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.167E+009  hours   (2.57E+008 days)
    Half-Life from Model Lake : 6.728E+010  hours   (2.803E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.24  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.47  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       0.00213         0.784        1000       
   Water     1.38            4.32e+003    1000       
   Soil      53.6            8.64e+003    1000       
   Sediment  45              3.89e+004    0          
     Persistence Time: 1.05e+004 hr

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