ChemSpider 2D Image | (1S,2S,5R,6S,7R,10S)-10-Methyl-5-[(2Z)-6-methyl-2,5-heptadien-2-yl]-8-oxotricyclo[5.2.1.0~2,6~]dec-3-ene-2-carbaldehyde | C20H26O2

(1S,2S,5R,6S,7R,10S)-10-Methyl-5-[(2Z)-6-methyl-2,5-heptadien-2-yl]-8-oxotricyclo[5.2.1.02,6]dec-3-ene-2-carbaldehyde

  • Molecular FormulaC20H26O2
  • Average mass298.419 Da
  • Monoisotopic mass298.193268 Da
  • ChemSpider ID558780

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,2S,5R,6S,7R,10S)-10-Methyl-5-[(2Z)-6-methyl-2,5-heptadien-2-yl]-8-oxotricyclo[5.2.1.02,6]dec-3-en-2-carbaldehyd [German] [ACD/IUPAC Name]
(1S,2S,5R,6S,7R,10S)-10-Methyl-5-[(2Z)-6-methyl-2,5-heptadien-2-yl]-8-oxotricyclo[5.2.1.02,6]dec-3-ene-2-carbaldehyde [ACD/IUPAC Name]
(1S,2S,5R,6S,7R,10S)-10-Méthyl-5-[(2Z)-6-méthyl-2,5-heptadién-2-yl]-8-oxotricyclo[5.2.1.02,6]déc-3-ène-2-carbaldéhyde [French] [ACD/IUPAC Name]
4,7-Methano-3aH-indene-3a-carboxaldehyde, 1-[(1Z)-1,5-dimethyl-1,4-hexadien-1-yl]-1,4,5,6,7,7a-hexahydro-8-methyl-6-oxo-, (1R,3aS,4S,7R,7aS,8S)- [ACD/Index Name]
1-(1,5-Dimethyl-hexa-1,4-dienyl)-8-methyl-6-oxo-1,4,5,6,7,7a-hexahydro-4,7-methano-indene-3a-carbaldehyde
4,7-methano-3aH-indene-3a-carboxaldehyde, 1-[(1Z)-1,5-dimethyl-1,4-hexadienyl]-1,4,5,6,7,7a-hexahydro-8-methyl-6-oxo-, (1R,3aS,4S,7R,7aS,8R)-
dictyterpenoid A
rel-(1R,3aS,4S,7R,7aS,8R)-1-[(1Z)-1,5-dimethylhexa-1,4-dien-1-yl]-8-methyl-6-oxo-1,4,5,6,7,7a-hexahydro-3aH-4,7-methanoindene-3a-carbaldehyde

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

Density: 1.1±0.1 g/cm3
Boiling Point: 411.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 153.9±25.7 °C
Index of Refraction: 1.579
Molar Refractivity: 89.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 582.61
ACD/KOC (pH 5.5): 3319.40
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 582.61
ACD/KOC (pH 7.4): 3319.40
Polar Surface Area: 34 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 270.6±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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-006  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  0.7373
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1208 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.231E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -4.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7130
   Biowin2 (Non-Linear Model)     :   0.9776
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3274  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4382  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5788
   Biowin6 (MITI Non-Linear Model):   0.1298
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2766
 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):  0.00197 Pa (1.48E-005 mm Hg)
  Log Koa (Koawin est  ): 9.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00152 
       Octanol/air (Koa) model:  0.00155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0521 
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  0.11 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 288.9934 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.648 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    87.137497 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.938 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0802 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5200
      Log Koc:  3.716 

 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 = 3.115 (BCF = 1302)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2933  hours   (122.2 days)
    Half-Life from Model Lake : 3.215E+004  hours   (1339 days)

 Removal In Wastewater Treatment:
    Total removal:              76.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  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       0.00808         0.233        1000       
   Water     12.2            900          1000       
   Soil      62.9            1.8e+003     1000       
   Sediment  25              8.1e+003     0          
     Persistence Time: 1.38e+003 hr

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