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ChemSpider 2D Image | 3-Oxoandrosta-1,4-dien-17-yl 10-undecenoate | C30H44O3

3-Oxoandrosta-1,4-dien-17-yl 10-undecenoate

  • Molecular FormulaC30H44O3
  • Average mass452.669 Da
  • Monoisotopic mass452.329041 Da
  • ChemSpider ID16735704
  • defined stereocentres - 5 of 6 defined stereocentres


More details:






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

10-Undécénoate de 3-oxoandrosta-1,4-dién-17-yle [French] [ACD/IUPAC Name]
10-Undecenoic acid, 3-oxoandrosta-1,4-dien-17-yl ester [ACD/Index Name]
3-Oxoandrosta-1,4-dien-17-yl 10-undecenoate [ACD/IUPAC Name]
3-Oxoandrosta-1,4-dien-17-yl undec-10-enoate
3-Oxoandrosta-1,4-dien-17-yl-10-undecenoat [German] [ACD/IUPAC Name]

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

BA 29038 [DBID]
BRN 2402671 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 553.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 232.2±30.2 °C
Index of Refraction: 1.537
Molar Refractivity: 134.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 8.67
ACD/LogD (pH 5.5): 7.83
ACD/BCF (pH 5.5): 526643.94
ACD/KOC (pH 5.5): 433544.28
ACD/LogD (pH 7.4): 7.83
ACD/BCF (pH 7.4): 526643.94
ACD/KOC (pH 7.4): 433544.28
Polar Surface Area: 43 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 41.7±5.0 dyne/cm
Molar Volume: 428.9±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) =  8.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-010  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  0.0001075
       log Kow used: 8.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6106e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.097E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.34  (KowWin est)
  Log Kaw used:  -4.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3452
   Biowin2 (Non-Linear Model)     :   0.0377
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8923  (months      )
   Biowin4 (Primary Survey Model) :   3.0945  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5635
   Biowin6 (MITI Non-Linear Model):   0.1281
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0071
 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):  2.77E-006 Pa (2.08E-008 mm Hg)
  Log Koa (Koawin est  ): 12.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08 
       Octanol/air (Koa) model:  1.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.0455 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.309 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.512500 E-17 cm3/molecule-sec
      Half-Life =     0.456 Days (at 7E11 mol/cm3)
      Half-Life =     10.947 Hrs
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.243E+006
      Log Koc:  6.511 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.251E-002  L/mol-sec
  Kb Half-Life at pH 8:     356.436  days   
  Kb Half-Life at pH 7:       9.759  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.470 (BCF = 29.51)
       log Kow used: 8.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1212  hours   (50.48 days)
    Half-Life from Model Lake :  1.34E+004  hours   (558.2 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0189          2.11         1000       
   Water     1.38            1.44e+003    1000       
   Soil      31              2.88e+003    1000       
   Sediment  67.6            1.3e+004     0          
     Persistence Time: 4.8e+003 hr




                    

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