ChemSpider 2D Image | Hernandulcin | C15H24O2

Hernandulcin

  • Molecular FormulaC15H24O2
  • Average mass236.350 Da
  • Monoisotopic mass236.177628 Da
  • ChemSpider ID111731

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(+)-hernandulcin
(6S)-6-[(2S)-2-Hydroxy-6-methyl-5-hepten-2-yl]-3-methyl-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
(6S)-6-[(2S)-2-Hydroxy-6-methyl-5-hepten-2-yl]-3-methyl-2-cyclohexen-1-one [ACD/IUPAC Name]
(6S)-6-[(2S)-2-Hydroxy-6-méthyl-5-heptén-2-yl]-3-méthyl-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
(6S)-6-[(2S)-2-Hydroxy-6-methylhept-5-en-2-yl]-3-methylcyclohex-2-en-1-one
2-Cyclohexen-1-one, 6-[(1S)-1-hydroxy-1,5-dimethyl-4-hexen-1-yl]-3-methyl-, (6S)- [ACD/Index Name]
7V22TJL7NX
95602-94-1 [RN]
Hernandulcin [Wiki]
(6S)-6-[(1S)-1-hydroxy-1,5-dimethylhex-4-enyl]-3-methyl-1-cyclohex-2-enone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C09681 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 368.9±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 71.2±6.0 kJ/mol
Flash Point: 157.4±14.7 °C
Index of Refraction: 1.504
Molar Refractivity: 70.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 236.14
ACD/KOC (pH 5.5): 1739.07
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 236.14
ACD/KOC (pH 7.4): 1739.07
Polar Surface Area: 37 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 237.4±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-006  (Modified Grain method)
    Subcooled liquid VP: 1.17E-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):  45.3
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.143 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-008  atm-m3/mole
   Group Method:   2.68E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.455E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -6.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4579
   Biowin2 (Non-Linear Model)     :   0.0742
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4423  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3311  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3591
   Biowin6 (MITI Non-Linear Model):   0.1509
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5040
 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):  0.00156 Pa (1.17E-005 mm Hg)
  Log Koa (Koawin est  ): 10.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00192 
       Octanol/air (Koa) model:  0.00323 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.065 
       Mackay model           :  0.133 
       Octanol/air (Koa) model:  0.205 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.1190 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.697 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    50.393749 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     32.747 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  104.2
      Log Koc:  2.018 

 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 = 2.278 (BCF = 189.6)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.359E+006  hours   (1.399E+005 days)
    Half-Life from Model Lake : 3.664E+007  hours   (1.527E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       0.00187         0.392        1000       
   Water     11.8            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  2.05            8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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