ChemSpider 2D Image | Nordinone | C20H28O2

Nordinone

  • Molecular FormulaC20H28O2
  • Average mass300.435 Da
  • Monoisotopic mass300.208923 Da
  • ChemSpider ID2298522
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(11α)-11-Hydroxy-10,17,17-trimethylgona-4,13-dien-3-on [German] [ACD/IUPAC Name]
(11α)-11-Hydroxy-10,17,17-trimethylgona-4,13-dien-3-one [ACD/IUPAC Name]
(11α)-11-Hydroxy-10,17,17-triméthylgona-4,13-dién-3-one [French] [ACD/IUPAC Name]
11α-Hydroxy-17,17-dimethyl-18-norandrosta-4,13-dien-3-one
33122-60-0 [RN]
Gona-4,13-dien-3-one, 11-hydroxy-10,17,17-trimethyl-, (11α)- [ACD/Index Name]
Nordinona [Spanish]
Nordinonum [Latin]
11α-Hydroxy-17,17-dimethyl-18-nor-4,13-androstadien-3-on

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 455.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±6.0 kJ/mol
Flash Point: 193.8±21.3 °C
Index of Refraction: 1.571
Molar Refractivity: 87.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 553.22
ACD/KOC (pH 5.5): 3198.67
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 553.22
ACD/KOC (pH 7.4): 3198.67
Polar Surface Area: 37 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 44.5±5.0 dyne/cm
Molar Volume: 265.6±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.69E-009  (Modified Grain method)
    Subcooled liquid VP: 1.36E-007 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):  6.695
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.91249 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.74E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.360E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -6.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.050
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4022
   Biowin2 (Non-Linear Model)     :   0.0173
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2485  (months      )
   Biowin4 (Primary Survey Model) :   3.2146  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4153
   Biowin6 (MITI Non-Linear Model):   0.1036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1255
 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):  1.81E-005 Pa (1.36E-007 mm Hg)
  Log Koa (Koawin est  ): 11.050
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.165 
       Octanol/air (Koa) model:  0.0275 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.857 
       Mackay model           :  0.93 
       Octanol/air (Koa) model:  0.688 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.3618 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.593 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    49.196873 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     33.544 Min
   Fraction sorbed to airborne particulates (phi): 0.893 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2226
      Log Koc:  3.348 

 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 = 2.700 (BCF = 501)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.74E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.768E+005  hours   (7367 days)
    Half-Life from Model Lake : 1.929E+006  hours   (8.037E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.00955         0.38         1000       
   Water     11.9            1.44e+003    1000       
   Soil      78.3            2.88e+003    1000       
   Sediment  9.78            1.3e+004     0          
     Persistence Time: 1.83e+003 hr




                    

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