PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


ChemSpider 2D Image | Almestrone | C19H24O2

Almestrone

  • Molecular FormulaC19H24O2
  • Average mass284.393 Da
  • Monoisotopic mass284.177643 Da
  • ChemSpider ID59042
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(7a)-3-Hydroxy-7-methylestra-1(10),2,4-trien-17-one
(7α)-3-Hydroxy-7-methylestra-1(10),2,4-trien-17-one
(7α)-3-Hydroxy-7-methylestra-1,3,5(10)-trien-17-on [German] [ACD/IUPAC Name]
(7α)-3-Hydroxy-7-methylestra-1,3,5(10)-trien-17-one [ACD/IUPAC Name]
(7α)-3-Hydroxy-7-méthylestra-1,3,5(10)-trién-17-one [French] [ACD/IUPAC Name]
10448-96-1 [RN]
2952
3-Hydroxy-7a-methylestra-1,3,5(10)-trien-17-one
3-Hydroxy-7α-methylestra-1,3,5(10)-trien-17-one
3-Hydroxy-7α-methylestra-1,3,5(10)-trien-17-one
More...

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

Ba 38372 [DBID]
NSC 134712 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 448.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 191.2±21.3 °C
Index of Refraction: 1.570
Molar Refractivity: 82.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 382.83
ACD/KOC (pH 5.5): 2457.62
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 382.30
ACD/KOC (pH 7.4): 2454.24
Polar Surface Area: 37 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 252.1±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.51E-008  (Modified Grain method)
    Subcooled liquid VP: 1.74E-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):  29.67
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3388 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.472E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -7.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.536
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6602
   Biowin2 (Non-Linear Model)     :   0.2417
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2428  (months      )
   Biowin4 (Primary Survey Model) :   3.1644  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1919
   Biowin6 (MITI Non-Linear Model):   0.0537
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8196
 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):  0.000232 Pa (1.74E-006 mm Hg)
  Log Koa (Koawin est  ): 11.536
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0129 
       Octanol/air (Koa) model:  0.0843 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.318 
       Mackay model           :  0.508 
       Octanol/air (Koa) model:  0.871 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.7600 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.005 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.413 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.954E+004
      Log Koc:  4.695 

 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 = 2.264 (BCF = 183.6)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.959E+006  hours   (8.163E+004 days)
    Half-Life from Model Lake : 2.137E+007  hours   (8.905E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       0.0035          2.01         1000       
   Water     8.99            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  1.86            1.3e+004     0          
     Persistence Time: 2.77e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement