ChemSpider 2D Image | 2-(10,13-Dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propanal | C22H32O2

2-(10,13-Dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propanal

  • Molecular FormulaC22H32O2
  • Average mass328.488 Da
  • Monoisotopic mass328.240234 Da
  • ChemSpider ID82309

More details:






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

2-(10,13-Dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propanal [ACD/IUPAC Name]
2-(10,13-Dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propanal [German] [ACD/IUPAC Name]
2-(10,13-Diméthyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tétradécahydro-1H-cyclopenta[a]phénanthrén-17-yl)propanal [French] [ACD/IUPAC Name]
20-Formylpregn-4-en-3-one
24254-01-1 [RN]
66289-21-2 [RN]
903-30-0 [RN]
MFCD00178322 [MDL number]
Pregn-4-ene-20-carboxaldehyde, 3-oxo-

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

NSC9137 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 459.4±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.0±3.0 kJ/mol
Flash Point: 171.0±17.1 °C
Index of Refraction: 1.539
Molar Refractivity: 95.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1175.79
ACD/KOC (pH 5.5): 5487.08
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1175.79
ACD/KOC (pH 7.4): 5487.08
Polar Surface Area: 34 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 40.9±5.0 dyne/cm
Molar Volume: 305.9±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-007  (Modified Grain method)
    Subcooled liquid VP: 5.45E-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):  0.9012
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5847 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.300E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -5.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.833
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5148
   Biowin2 (Non-Linear Model)     :   0.8355
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0488  (months      )
   Biowin4 (Primary Survey Model) :   3.2413  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5636
   Biowin6 (MITI Non-Linear Model):   0.2277
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3821
 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):  0.000727 Pa (5.45E-006 mm Hg)
  Log Koa (Koawin est  ): 9.833
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00413 
       Octanol/air (Koa) model:  0.00167 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.13 
       Mackay model           :  0.248 
       Octanol/air (Koa) model:  0.118 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.0197 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.980 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.189 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.722E+004
      Log Koc:  4.236 

 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 = 2.876 (BCF = 751.8)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6761  hours   (281.7 days)
    Half-Life from Model Lake : 7.391E+004  hours   (3079 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.56  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       0.0418          1.81         1000       
   Water     10.9            1.44e+003    1000       
   Soil      74.1            2.88e+003    1000       
   Sediment  14.9            1.3e+004     0          
     Persistence Time: 1.94e+003 hr




                    

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