ChemSpider 2D Image | Cadinane | C15H28

Cadinane

  • Molecular FormulaC15H28
  • Average mass208.383 Da
  • Monoisotopic mass208.219101 Da
  • ChemSpider ID7827631

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,4S,4aS,6S,8aS)-4-Isopropyl-1,6-diméthyldécahydronaphtalène [French] [ACD/IUPAC Name]
(1S,4S,4aS,6S,8aS)-4-Isopropyl-1,6-dimethyldecahydronaphthalene [ACD/IUPAC Name]
(1S,4S,4aS,6S,8aS)-4-Isopropyl-1,6-dimethyldecahydronaphthalin [German] [ACD/IUPAC Name]
Cadinane
Naphthalene, decahydro-1,6-dimethyl-4-(1-methylethyl)-, (1S,4S,4aS,6S,8aS)- [ACD/Index Name]
(1S,4S,4aS,6S,8aS)-1,6-dimethyl-4-(propan-2-yl)decahydronaphthalene
483-73-8 [RN]

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

CHEBI:36513 [DBID]
  • Miscellaneous

    • Chemical Class:

      A sesquiterpene consisting of decalin having two methyl substituents at the 1- and 6-positions, an isopropyl substituent at the 4-position and (1<stereo>S</stereo>,4<stereo>S</stereo>,4a<stereo>S</ste reo>,6<stereo>S</stereo>,8a<stereo>S</stereo>)-configuration. ChEBI CHEBI:36513
      A sesquiterpene consisting of decalin having two methyl substituents at the 1- and 6-positions, an isopropyl substituent at the 4-position and (1S,4S,4aS,6S,8aS)-configuration. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36513, CHEBI:36513

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

Density: 0.8±0.1 g/cm3
Boiling Point: 265.1±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 48.3±0.8 kJ/mol
Flash Point: 106.4±11.7 °C
Index of Refraction: 1.451
Molar Refractivity: 67.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 7.29
ACD/LogD (pH 5.5): 6.66
ACD/BCF (pH 5.5): 67981.06
ACD/KOC (pH 5.5): 100139.10
ACD/LogD (pH 7.4): 6.66
ACD/BCF (pH 7.4): 67981.06
ACD/KOC (pH 7.4): 100139.10
Polar Surface Area: 0 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 24.9±3.0 dyne/cm
Molar Volume: 250.5±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) =  6.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0505  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.04277
       log Kow used: 6.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0090452 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E+000  atm-m3/mole
   Group Method:   1.51E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.238E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.36  (KowWin est)
  Log Kaw used:  1.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.590
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6483
   Biowin2 (Non-Linear Model)     :   0.5124
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7387  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5471  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2040
   Biowin6 (MITI Non-Linear Model):   0.0485
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0509
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.5548
     BioHC Half-Life (days)     :  35.8787

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.55 Pa (0.0491 mm Hg)
  Log Koa (Koawin est  ): 4.590
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.58E-007 
       Octanol/air (Koa) model:  9.55E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.66E-005 
       Mackay model           :  3.67E-005 
       Octanol/air (Koa) model:  7.64E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.8209 E-12 cm3/molecule-sec
      Half-Life =     0.399 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.786 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.66E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.48E+004
      Log Koc:  4.395 

 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 = 4.196 (BCF = 1.569e+004)
       log Kow used: 6.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.44 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.474  hours
    Half-Life from Model Lake :      137.1  hours   (5.713 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.45  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    61.91  percent
    Total to Air:               37.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.317           9.57         1000       
   Water     3.2             900          1000       
   Soil      25.3            1.8e+003     1000       
   Sediment  71.2            8.1e+003     0          
     Persistence Time: 2.04e+003 hr

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