ChemSpider 2D Image | 10,17,17-Trimethylgona-4,13-dien-3-one | C20H28O

10,17,17-Trimethylgona-4,13-dien-3-one

  • Molecular FormulaC20H28O
  • Average mass284.436 Da
  • Monoisotopic mass284.214020 Da
  • ChemSpider ID133050

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

10,17,17-Trimethylgona-4,13-dien-3-on [German] [ACD/IUPAC Name]
10,17,17-Trimethylgona-4,13-dien-3-one [ACD/IUPAC Name]
10,17,17-Triméthylgona-4,13-dién-3-one [French] [ACD/IUPAC Name]
17,17-Dimethyl-18-norandrost-4,13-dien-3-one
17,17-dimethyl-18-norandrosta-4,13-dien-3-one
18-Norandrosta-4,13-dien-3-one, 17,17-dimethyl-
1971-59-1 [RN]
Gona-4,13-dien-3-one, 10,17,17-trimethyl- [ACD/Index Name]
17,17-Dimethyl-18-norandrostadien-4,13-one-3
Dmnado

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

C14655 [DBID]
NSC 39364 [DBID]
NSC39364 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 411.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 191.5±19.6 °C
Index of Refraction: 1.554
Molar Refractivity: 85.7±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.63
ACD/LogD (pH 5.5): 5.24
ACD/BCF (pH 5.5): 5697.71
ACD/KOC (pH 5.5): 16979.40
ACD/LogD (pH 7.4): 5.24
ACD/BCF (pH 7.4): 5697.71
ACD/KOC (pH 7.4): 16979.40
Polar Surface Area: 17 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 39.5±5.0 dyne/cm
Molar Volume: 267.6±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) =  5.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.16E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000106 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):  0.1244
       log Kow used: 5.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.034112 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 :   1.57E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.756E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.95  (KowWin est)
  Log Kaw used:  -2.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2511
   Biowin2 (Non-Linear Model)     :   0.0072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1239  (months      )
   Biowin4 (Primary Survey Model) :   3.1083  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3090
   Biowin6 (MITI Non-Linear Model):   0.0883
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4177
 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):  0.0141 Pa (0.000106 mm Hg)
  Log Koa (Koawin est  ): 8.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000212 
       Octanol/air (Koa) model:  3.41E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00761 
       Mackay model           :  0.0167 
       Octanol/air (Koa) model:  0.00272 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.3623 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 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): 0.0122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.451E+004
      Log Koc:  4.648 

 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 = 3.884 (BCF = 7662)
       log Kow used: 5.95 (estimated)

 Volatilization from Water:
    Henry LC:  0.000157 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.011  hours
    Half-Life from Model Lake :      228.8  hours   (9.534 days)

 Removal In Wastewater Treatment:
    Total removal:              91.96  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    91.02  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00666         0.385        1000       
   Water     2.97            1.44e+003    1000       
   Soil      42.4            2.88e+003    1000       
   Sediment  54.6            1.3e+004     0          
     Persistence Time: 3.26e+003 hr

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