ChemSpider 2D Image | (4bS,6aS,10aS,10bR)-6a-Methyl-4b,5,6,6a,7,10,10a,10b,11,12-decahydronaphtho[2',1':4,5]indeno[1,2-c]pyrazol-2-ol | C19H22N2O

(4bS,6aS,10aS,10bR)-6a-Methyl-4b,5,6,6a,7,10,10a,10b,11,12-decahydronaphtho[2',1':4,5]indeno[1,2-c]pyrazol-2-ol

  • Molecular FormulaC19H22N2O
  • Average mass294.391 Da
  • Monoisotopic mass294.173218 Da
  • ChemSpider ID164201

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4bS,6aS,10aS,10bR)-6a-Methyl-4b,5,6,6a,7,10,10a,10b,11,12-decahydronaphtho[2',1':4,5]indeno[1,2-c]pyrazol-2-ol [ACD/IUPAC Name]
(4bS,6aS,10aS,10bR)-6a-Methyl-4b,5,6,6a,7,10,10a,10b,11,12-decahydronaphtho[2',1':4,5]indeno[1,2-c]pyrazol-2-ol [German] [ACD/IUPAC Name]
(4bS,6aS,10aS,10bR)-6a-Méthyl-4b,5,6,6a,7,10,10a,10b,11,12-décahydronaphto[2',1':4,5]indéno[1,2-c]pyrazol-2-ol [French] [ACD/IUPAC Name]
Naphth[2',1':4,5]indeno[1,2-c]pyrazol-2-ol, 4b,5,6,6a,7,10,10a,10b,11,12-decahydro-6a-methyl-, (4bS,6aS,10aS,10bR)- [ACD/Index Name]
16,17-Pyrazoleestrone
1'H-Estra-1,3,5(10)-trieno(17,16-c)pyrazol-3-ol
3460-91-1 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 520.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 268.4±30.1 °C
Index of Refraction: 1.644
Molar Refractivity: 85.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1315.77
ACD/KOC (pH 5.5): 5901.65
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1349.45
ACD/KOC (pH 7.4): 6052.69
Polar Surface Area: 49 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 58.6±3.0 dyne/cm
Molar Volume: 237.0±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-009  (Modified Grain method)
    Subcooled liquid VP: 5.66E-008 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):  10.12
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7675 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.828E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -8.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7033
   Biowin2 (Non-Linear Model)     :   0.4366
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1683  (months      )
   Biowin4 (Primary Survey Model) :   3.1037  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0356
   Biowin6 (MITI Non-Linear Model):   0.0160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4848
 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):  7.55E-006 Pa (5.66E-008 mm Hg)
  Log Koa (Koawin est  ): 13.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.398 
       Octanol/air (Koa) model:  4.93 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.935 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.2861 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.596 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.136E+005
      Log Koc:  5.330 

 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 = 2.633 (BCF = 429.6)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.864E+007  hours   (1.61E+006 days)
    Half-Life from Model Lake : 4.215E+008  hours   (1.756E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       0.00229         1.19         1000       
   Water     8.33            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  5.52            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

Click to predict properties on the Chemicalize site


Advertisement