ChemSpider 2D Image | (3aR)-2,7-Dihydroxy-3a,5,5-trimethyloctahydro-3aH-spiro[cyclopenta[4,5]pentaleno[1,6a-b]oxirene-3,2'-oxiran]-4-yl 2-hydroxyoctanoate | C23H36O7

(3aR)-2,7-Dihydroxy-3a,5,5-trimethyloctahydro-3aH-spiro[cyclopenta[4,5]pentaleno[1,6a-b]oxirene-3,2'-oxiran]-4-yl 2-hydroxyoctanoate

  • Molecular FormulaC23H36O7
  • Average mass424.528 Da
  • Monoisotopic mass424.246094 Da
  • ChemSpider ID337239

  • defined stereocentres - 1 of 10 defined stereocentres

More details:

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

(3aR)-2,7-Dihydroxy-3a,5,5-trimethyloctahydro-3aH-spiro[cyclopenta[4,5]pentaleno[1,6a-b]oxirene-3,2'-oxiran]-4-yl 2-hydroxyoctanoate [ACD/IUPAC Name]
Octanoic acid, 2-hydroxy-, (3aR)-octahydro-2,7-dihydroxy-3a,5,5-trimethylspiro[cyclopenta[4,5]pentaleno[1,6a-b]oxirene-3(4H),2'-oxiran]-4-yl ester [ACD/Index Name]
Dihydro coriolin C

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

NCI60_022978 [DBID]
NSC666211 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 584.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.3±6.0 kJ/mol
Flash Point: 197.7±23.6 °C
Index of Refraction: 1.580
Molar Refractivity: 108.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 23.04
ACD/KOC (pH 5.5): 328.81
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 23.04
ACD/KOC (pH 7.4): 328.80
Polar Surface Area: 112 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 56.6±5.0 dyne/cm
Molar Volume: 325.2±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-013  (Modified Grain method)
    Subcooled liquid VP: 1.37E-011 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):  2.941
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1461.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.33E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.488E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -9.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1262
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3136  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4884  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8619
   Biowin6 (MITI Non-Linear Model):   0.2557
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1204
 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):  1.83E-009 Pa (1.37E-011 mm Hg)
  Log Koa (Koawin est  ): 13.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E+003 
       Octanol/air (Koa) model:  3.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.8129 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.300 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.18
      Log Koc:  1.235 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.265E-001  L/mol-sec
  Kb Half-Life at pH 8:      18.810  days   
  Kb Half-Life at pH 7:     188.097  days   

  Total Ka (acid-catalyzed) at 25 deg C :  2.138E-004  L/mol-sec
  Ka Half-Life at pH 7:    1027.508  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.883 (BCF = 76.39)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  4.33E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.786E+008  hours   (1.161E+007 days)
    Half-Life from Model Lake : 3.039E+009  hours   (1.266E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       0.142           4.6          1000       
   Water     16.6            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  0.845           8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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