ChemSpider 2D Image | Photodeoxytridachione | C22H30O3

Photodeoxytridachione

  • Molecular FormulaC22H30O3
  • Average mass342.472 Da
  • Monoisotopic mass342.219482 Da
  • ChemSpider ID9946934
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:






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

2-Methoxy-3,5-dimethyl-6-{(1S,4S,5R,6S)-1,3,6-trimethyl-4-[(2E)-2-penten-2-yl]bicyclo[3.1.0]hex-2-en-6-yl}-4H-pyran-4-on [German] [ACD/IUPAC Name]
2-Methoxy-3,5-dimethyl-6-{(1S,4S,5R,6S)-1,3,6-trimethyl-4-[(2E)-2-penten-2-yl]bicyclo[3.1.0]hex-2-en-6-yl}-4H-pyran-4-one [ACD/IUPAC Name]
2-Méthoxy-3,5-diméthyl-6-{(1S,4S,5R,6S)-1,3,6-triméthyl-4-[(2E)-2-pentén-2-yl]bicyclo[3.1.0]hex-2-én-6-yl}-4H-pyran-4-one [French] [ACD/IUPAC Name]
4H-Pyran-4-one, 2-methoxy-3,5-dimethyl-6-[(1S,4S,5R,6S)-1,3,6-trimethyl-4-[(1E)-1-methyl-1-buten-1-yl]bicyclo[3.1.0]hex-2-en-6-yl]- [ACD/Index Name]
Photodeoxytridachione

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

Density: 1.1±0.1 g/cm3
Boiling Point: 454.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.4±3.0 kJ/mol
Flash Point: 220.5±15.1 °C
Index of Refraction: 1.541
Molar Refractivity: 99.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.20
ACD/LogD (pH 5.5): 6.08
ACD/BCF (pH 5.5): 24642.27
ACD/KOC (pH 5.5): 48434.03
ACD/LogD (pH 7.4): 6.08
ACD/BCF (pH 7.4): 24642.27
ACD/KOC (pH 7.4): 48434.03
Polar Surface Area: 36 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 37.5±5.0 dyne/cm
Molar Volume: 317.2±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) =  7.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.18E-007  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  0.006527
       log Kow used: 7.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28978 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.886E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.05  (KowWin est)
  Log Kaw used:  -2.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.736
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4713
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9783  (months      )
   Biowin4 (Primary Survey Model) :   3.0050  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0391
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4175
 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):  0.00149 Pa (1.12E-005 mm Hg)
  Log Koa (Koawin est  ): 9.736
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00201 
       Octanol/air (Koa) model:  0.00134 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0677 
       Mackay model           :  0.138 
       Octanol/air (Koa) model:  0.0966 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 266.7328 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.872 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    57.218750 E-17 cm3/molecule-sec
      Half-Life =     0.020 Days (at 7E11 mol/cm3)
      Half-Life =     28.841 Min
   Fraction sorbed to airborne particulates (phi): 0.103 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1094
      Log Koc:  3.039 

 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 = 4.738 (BCF = 5.475e+004)
       log Kow used: 7.05 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      23.39  hours
    Half-Life from Model Lake :      410.3  hours   (17.1 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  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       0.00342         0.321        1000       
   Water     1.56            1.44e+003    1000       
   Soil      30.6            2.88e+003    1000       
   Sediment  67.8            1.3e+004     0          
     Persistence Time: 4.53e+003 hr




                    

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