ChemSpider 2D Image | Methyl (6E,7R)-7-hydroxy-6-[(3S)-9-hydroxy-3-methyl-2-oxononylidene]-1,7-dimethyl-6,7-dihydrocyclopenta[c]pyran-5-carboxylate | C22H30O6

Methyl (6E,7R)-7-hydroxy-6-[(3S)-9-hydroxy-3-methyl-2-oxononylidene]-1,7-dimethyl-6,7-dihydrocyclopenta[c]pyran-5-carboxylate

  • Molecular FormulaC22H30O6
  • Average mass390.470 Da
  • Monoisotopic mass390.204254 Da
  • ChemSpider ID9048121
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(6E,7R)-7-Hydroxy-6-[(3S)-9-hydroxy-3-méthyl-2-oxononylidène]-1,7-diméthyl-6,7-dihydrocyclopenta[c]pyrane-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
Cyclopenta[c]pyran-5-carboxylic acid, 6,7-dihydro-7-hydroxy-6-[(3S)-9-hydroxy-3-methyl-2-oxononylidene]-1,7-dimethyl-, methyl ester, (6E,7R)- [ACD/Index Name]
Methyl (6E,7R)-7-hydroxy-6-[(3S)-9-hydroxy-3-methyl-2-oxononylidene]-1,7-dimethyl-6,7-dihydrocyclopenta[c]pyran-5-carboxylate [ACD/IUPAC Name]
Methyl-(6E,7R)-7-hydroxy-6-[(3S)-9-hydroxy-3-methyl-2-oxononyliden]-1,7-dimethyl-6,7-dihydrocyclopenta[c]pyran-5-carboxylat [German] [ACD/IUPAC Name]
Sequoiatone E

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

Density: 1.2±0.1 g/cm3
Boiling Point: 601.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.7±6.0 kJ/mol
Flash Point: 206.2±25.0 °C
Index of Refraction: 1.557
Molar Refractivity: 105.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.83
ACD/KOC (pH 5.5): 305.88
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.83
ACD/KOC (pH 7.4): 305.88
Polar Surface Area: 93 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 48.8±5.0 dyne/cm
Molar Volume: 326.6±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.94E-013  (Modified Grain method)
    Subcooled liquid VP: 6.72E-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):  2.247
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  297.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.587E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -10.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.626
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3701
   Biowin2 (Non-Linear Model)     :   0.0500
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3932  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4574  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5082
   Biowin6 (MITI Non-Linear Model):   0.1778
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3914
 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):  8.96E-009 Pa (6.72E-011 mm Hg)
  Log Koa (Koawin est  ): 14.626
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  335 
       Octanol/air (Koa) model:  104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.9263 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.573 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.122500 E-17 cm3/molecule-sec
      Half-Life =     0.540 Days (at 7E11 mol/cm3)
      Half-Life =     12.958 Hrs
   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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.179 (BCF = 151.1)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.638E+009  hours   (1.516E+008 days)
    Half-Life from Model Lake : 3.969E+010  hours   (1.654E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       0.0215          1.05         1000       
   Water     14.2            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  1.82            8.1e+003     0          
     Persistence Time: 1.39e+003 hr




                    

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