ChemSpider 2D Image | labdane | C20H38

labdane

  • Molecular FormulaC20H38
  • Average mass278.516 Da
  • Monoisotopic mass278.297363 Da
  • ChemSpider ID7827634

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(4aR,5S,6S,8aS)-1,1,4a,6-Tétraméthyl-5-[(3R)-3-méthylpentyl]décahydronaphtalène [French] [ACD/IUPAC Name]
(4aR,5S,6S,8aS)-1,1,4a,6-Tetramethyl-5-[(3R)-3-methylpentyl]decahydronaphthalene [ACD/IUPAC Name]
(4aR,5S,6S,8aS)-1,1,4a,6-Tetramethyl-5-[(3R)-3-methylpentyl]decahydronaphthalin [German] [ACD/IUPAC Name]
labdane
Naphthalene, decahydro-1,1,4a,6-tetramethyl-5-[(3R)-3-methylpentyl]-, (4aR,5S,6S,8aS)- [ACD/Index Name]
561-90-0 [RN]
6774712 [Beilstein]

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

CHEBI:36505 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 332.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 55.2±0.8 kJ/mol
Flash Point: 150.9±12.3 °C
Index of Refraction: 1.453
Molar Refractivity: 90.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 9.90
ACD/LogD (pH 5.5): 8.66
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1229168.75
ACD/LogD (pH 7.4): 8.66
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1229168.75
Polar Surface Area: 0 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 28.4±3.0 dyne/cm
Molar Volume: 335.6±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) =  8.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000719  (Modified Grain method)
    Subcooled liquid VP: 0.00217 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):  0.0001636
       log Kow used: 8.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3845e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.94E+000  atm-m3/mole
   Group Method:   8.48E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.611E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.74  (KowWin est)
  Log Kaw used:  2.385  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2471
   Biowin2 (Non-Linear Model)     :   0.0122
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1594  (months      )
   Biowin4 (Primary Survey Model) :   3.1390  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2548
   Biowin6 (MITI Non-Linear Model):   0.0680
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8794
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.8549
     BioHC Half-Life (days)     : 715.9341

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.289 Pa (0.00217 mm Hg)
  Log Koa (Koawin est  ): 6.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E-005 
       Octanol/air (Koa) model:  5.56E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000374 
       Mackay model           :  0.000829 
       Octanol/air (Koa) model:  4.45E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.1341 E-12 cm3/molecule-sec
      Half-Life =     0.426 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.107 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000602 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.745E+005
      Log Koc:  5.573 

 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 = 2.429 (BCF = 268.3)
       log Kow used: 8.74 (estimated)

 Volatilization from Water:
    Henry LC:  5.94 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.703  hours
    Half-Life from Model Lake :      158.5  hours   (6.605 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.03  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    87.68  percent
    Total to Air:                6.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0939          10.2         1000       
   Water     1.4             1.44e+003    1000       
   Soil      29.3            2.88e+003    1000       
   Sediment  69.2            1.3e+004     0          
     Persistence Time: 4.65e+003 hr

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