ChemSpider 2D Image | Boonein | C9H14O3


  • Molecular FormulaC9H14O3
  • Average mass170.206 Da
  • Monoisotopic mass170.094299 Da
  • ChemSpider ID10310759
  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Featured data source

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

(4aS,6S,7R,7aS)-6-Hydroxy-7-methylhexahydrocyclopenta[c]pyran-1(3H)-on [German] [ACD/IUPAC Name]
(4aS,6S,7R,7aS)-6-Hydroxy-7-methylhexahydrocyclopenta[c]pyran-1(3H)-one [ACD/IUPAC Name]
(4aS,6S,7R,7aS)-6-Hydroxy-7-méthylhexahydrocyclopenta[c]pyran-1(3H)-one [French] [ACD/IUPAC Name]
Cyclopenta[c]pyran-1(3H)-one, hexahydro-6-hydroxy-7-methyl-, (4aS,6S,7R,7aS)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 339.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 67.6±6.0 kJ/mol
Flash Point: 153.4±15.9 °C
Index of Refraction: 1.504
Molar Refractivity: 43.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.47
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.78
ACD/KOC (pH 5.5): 52.56
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.78
ACD/KOC (pH 7.4): 52.56
Polar Surface Area: 47 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 145.2±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) =  -0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-005  (Modified Grain method)
    Subcooled liquid VP: 5.88E-005 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):  2.25e+005
       log Kow used: -0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16956 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.82E-009  atm-m3/mole
   Group Method:   4.99E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.956E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.06  (KowWin est)
  Log Kaw used:  -6.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.495
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9994
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1232  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9606  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8200
   Biowin6 (MITI Non-Linear Model):   0.7813
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8589
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00784 Pa (5.88E-005 mm Hg)
  Log Koa (Koawin est  ): 6.495
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000383 
       Octanol/air (Koa) model:  7.67E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0136 
       Mackay model           :  0.0297 
       Octanol/air (Koa) model:  6.14E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.8084 E-12 cm3/molecule-sec
      Half-Life =     0.677 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.119 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0217 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.06 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.531E+006  hours   (6.378E+004 days)
    Half-Life from Model Lake :  1.67E+007  hours   (6.958E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0118          16.2         1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr


Click to predict properties on the Chemicalize site

Feedback Form