ChemSpider 2D Image | L-Cadinene | C15H26

L-Cadinene

  • Molecular FormulaC15H26
  • Average mass206.367 Da
  • Monoisotopic mass206.203445 Da
  • ChemSpider ID19953446

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,4S,4aS,6S)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene
(1S,4S,4aS,6S)-4-Isopropyl-1,6-diméthyl-1,2,3,4,4a,5,6,7-octahydronaphtalène [French] [ACD/IUPAC Name]
(1S,4S,4aS,6S)-4-Isopropyl-1,6-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene [ACD/IUPAC Name]
(1S,4S,4aS,6S)-4-Isopropyl-1,6-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalin [German] [ACD/IUPAC Name]
L-Cadinene
Naphthalene, 1,2,3,4,4a,5,6,7-octahydro-1,6-dimethyl-4-(1-methylethyl)-, (1S,4S,4aS,6S)- [ACD/Index Name]
cadinene
Sesquiterpene [Wiki]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 274.1±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 49.2±0.8 kJ/mol
Flash Point: 108.6±13.0 °C
Index of Refraction: 1.482
Molar Refractivity: 67.0±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.83
ACD/LogD (pH 5.5): 6.13
ACD/BCF (pH 5.5): 26886.42
ACD/KOC (pH 5.5): 51551.88
ACD/LogD (pH 7.4): 6.13
ACD/BCF (pH 7.4): 26886.42
ACD/KOC (pH 7.4): 51551.88
Polar Surface Area: 0 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 29.2±5.0 dyne/cm
Molar Volume: 234.7±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) =  6.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0374  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.05181
       log Kow used: 6.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.053852 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.960E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.27  (KowWin est)
  Log Kaw used:  1.256  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6493
   Biowin2 (Non-Linear Model)     :   0.5195
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7431  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5500  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1840
   Biowin6 (MITI Non-Linear Model):   0.0475
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0438
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.4322
     BioHC Half-Life (days)     :  27.0529

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.92 Pa (0.0369 mm Hg)
  Log Koa (Koawin est  ): 5.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.1E-007 
       Octanol/air (Koa) model:  2.54E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.2E-005 
       Mackay model           :  4.88E-005 
       Octanol/air (Koa) model:  2.03E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.2096 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.197 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.54E-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 = 4.130 (BCF = 1.349e+004)
       log Kow used: 6.27 (estimated)

 Volatilization from Water:
    Henry LC:  0.441 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.468  hours
    Half-Life from Model Lake :      136.5  hours   (5.686 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.68  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    65.37  percent
    Total to Air:               33.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0163          0.505        1000       
   Water     3.14            900          1000       
   Soil      32.8            1.8e+003     1000       
   Sediment  64.1            8.1e+003     0          
     Persistence Time: 2.1e+003 hr

Click to predict properties on the Chemicalize site


Advertisement