ChemSpider 2D Image | (2S)-3-Acetoxy-2-hydroxypropyl (1S,2R,4aR,4bR,10aR)-2,4a,8,8,10a-pentamethyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-1-phenanthrenecarboxylate | C25H40O5

(2S)-3-Acetoxy-2-hydroxypropyl (1S,2R,4aR,4bR,10aR)-2,4a,8,8,10a-pentamethyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-1-phenanthrenecarboxylate

  • Molecular FormulaC25H40O5
  • Average mass420.582 Da
  • Monoisotopic mass420.287567 Da
  • ChemSpider ID10183024

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,2R,4aR,4bR,10aR)-2,4a,8,8,10a-Pentaméthyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodécahydro-1-phénanthrènecarboxylate de (2S)-3-acétoxy-2-hydroxypropyle [French] [ACD/IUPAC Name]
(2S)-3-Acetoxy-2-hydroxypropyl (1S,2R,4aR,4bR,10aR)-2,4a,8,8,10a-pentamethyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-1-phenanthrenecarboxylate [ACD/IUPAC Name]
(2S)-3-Acetoxy-2-hydroxypropyl (1S,2R,4aR,4bR,10aR)-2,4a,8,8,10a-pentamethyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthrene-1-carboxylate
(2S)-3-Acetoxy-2-hydroxypropyl-(1S,2R,4aR,4bR,10aR)-2,4a,8,8,10a-pentamethyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-1-phenanthrencarboxylat [German] [ACD/IUPAC Name]
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-2,4a,8,8,10a-pentamethyl-, (2S)-3-(acetyloxy)-2-hydroxypropyl ester, (1S,2R,4aR,4bR,10aR)- [ACD/Index Name]
115713-02-5 [RN]
verrucosin A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 498.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.3±6.0 kJ/mol
Flash Point: 156.8±16.7 °C
Index of Refraction: 1.522
Molar Refractivity: 116.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.71
ACD/LogD (pH 5.5): 6.37
ACD/BCF (pH 5.5): 41087.84
ACD/KOC (pH 5.5): 69835.95
ACD/LogD (pH 7.4): 6.37
ACD/BCF (pH 7.4): 41087.70
ACD/KOC (pH 7.4): 69835.72
Polar Surface Area: 73 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 42.5±5.0 dyne/cm
Molar Volume: 382.2±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) =  5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-010  (Modified Grain method)
    Subcooled liquid VP: 9.18E-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):  0.0856
       log Kow used: 5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11582 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.088E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (KowWin est)
  Log Kaw used:  -7.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5026
   Biowin2 (Non-Linear Model)     :   0.7583
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0737  (months      )
   Biowin4 (Primary Survey Model) :   3.3680  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7248
   Biowin6 (MITI Non-Linear Model):   0.3571
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9567
 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):  1.22E-006 Pa (9.18E-009 mm Hg)
  Log Koa (Koawin est  ): 13.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45 
       Octanol/air (Koa) model:  9.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.8614 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.098 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7734
      Log Koc:  3.888 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.323E-001  L/mol-sec
  Kb Half-Life at pH 8:      60.643  days   
  Kb Half-Life at pH 7:       1.660  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.750 (BCF = 5623)
       log Kow used: 5.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.055E+006  hours   (1.273E+005 days)
    Half-Life from Model Lake : 3.333E+007  hours   (1.389E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              90.94  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.18  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       0.0155          1.38         1000       
   Water     3.74            1.44e+003    1000       
   Soil      43.5            2.88e+003    1000       
   Sediment  52.8            1.3e+004     0          
     Persistence Time: 3.59e+003 hr

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