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Search term: MIFROLHYXJWIOL-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 3-(3-Acetoxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-hydroxypropyl acetate | C26H38O5

3-(3-Acetoxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-hydroxypropyl acetate

  • Molecular FormulaC26H38O5
  • Average mass430.577 Da
  • Monoisotopic mass430.271912 Da
  • ChemSpider ID3180582

More details:






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

3-(3-Acetoxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-hydroxypropyl acetate [ACD/IUPAC Name]
3-(3-Acetoxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-hydroxypropyl-acetat [German] [ACD/IUPAC Name]
Acétate de 3-(3-acétoxy-10,13-diméthyl-2,3,4,7,8,9,10,11,12,13,14,15-dodécahydro-1H-cyclopenta[a]phénanthrén-17-yl)-3-hydroxypropyle [French] [ACD/IUPAC Name]
3-(5-acetyloxy-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadeca-7,13-di en-14-yl)-3-hydroxypropyl acetate
3-(5-acetyloxy-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadeca-7,13-dien-14-yl)-3-hydroxypropyl acetate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 521.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.4±6.0 kJ/mol
Flash Point: 166.5±23.6 °C
Index of Refraction: 1.550
Molar Refractivity: 118.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.21
ACD/LogD (pH 5.5): 5.56
ACD/BCF (pH 5.5): 9948.41
ACD/KOC (pH 5.5): 25303.56
ACD/LogD (pH 7.4): 5.56
ACD/BCF (pH 7.4): 9948.41
ACD/KOC (pH 7.4): 25303.56
Polar Surface Area: 73 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 46.1±5.0 dyne/cm
Molar Volume: 372.9±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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.05E-011  (Modified Grain method)
    Subcooled liquid VP: 1.8E-009 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):  0.1715
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8723 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.338E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -8.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6818
   Biowin2 (Non-Linear Model)     :   0.9385
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2638  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5070  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6650
   Biowin6 (MITI Non-Linear Model):   0.2353
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6174
 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):  2.4E-007 Pa (1.8E-009 mm Hg)
  Log Koa (Koawin est  ): 13.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.5 
       Octanol/air (Koa) model:  5.62 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.8735 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.614 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.882E+004
      Log Koc:  4.275 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.652E-001  L/mol-sec
  Kb Half-Life at pH 8:      48.558  days   
  Kb Half-Life at pH 7:       1.329  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.421 (BCF = 2639)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.083E+006  hours   (2.118E+005 days)
    Half-Life from Model Lake : 5.545E+007  hours   (2.311E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       0.0192          0.74         1000       
   Water     8.41            900          1000       
   Soil      51.5            1.8e+003     1000       
   Sediment  40.1            8.1e+003     0          
     Persistence Time: 1.75e+003 hr




                    

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