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ChemSpider 2D Image | Cembrene A | C20H32

Cembrene A

  • Molecular FormulaC20H32
  • Average mass272.468 Da
  • Monoisotopic mass272.250397 Da
  • ChemSpider ID4444741
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:



Featured data source



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

(-)-cembrene-A
(12R)-12-Isopropenyl-1,5,9-trimethyl-1,5,9-cyclotetradecatrien [German] [ACD/IUPAC Name]
(12R)-12-Isopropenyl-1,5,9-trimethyl-1,5,9-cyclotetradecatriene [ACD/IUPAC Name]
(12R)-12-Isopropényl-1,5,9-triméthyl-1,5,9-cyclotétradécatriène [French] [ACD/IUPAC Name]
(1E,5E,9E,12R)-1,5,9-Trimethyl-12-(prop-1-en-2-yl)cyclotetradeca-1,5,9-triene
(1E,5E,9E,12R)-12-Isopropenyl-1,5,9-trimethyl-1,5,9-cyclotetradecatrien [German] [ACD/IUPAC Name]
(1E,5E,9E,12R)-12-Isopropenyl-1,5,9-trimethyl-1,5,9-cyclotetradecatriene [ACD/IUPAC Name]
(1E,5E,9E,12R)-12-Isopropényl-1,5,9-triméthyl-1,5,9-cyclotétradécatriène [French] [ACD/IUPAC Name]
[R-(E,E,E)]-1,5,9-Trimethyl-12-(1-methylethenyl)-1,5,9-cyclotetradecatriene
1,5,9-Cyclotetradecatriene, 1,5,9-trimethyl-12-(1-methylethenyl)-, (12R)- [ACD/Index Name]
More...

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

C09140 [DBID]
  • Miscellaneous
    • Chemical Class:

      A fourteen-membered macrocyclic diterpene consisting of 1,5,9-trimethyl-12-(prop-1-en-2-yl)cyclotetradecane having three endocyclic double bonds located at positions 1, 5 and 9. ChEBI CHEBI:82800

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

Density: 0.8±0.1 g/cm3
Boiling Point: 369.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 59.2±0.8 kJ/mol
Flash Point: 169.0±22.7 °C
Index of Refraction: 1.467
Molar Refractivity: 90.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 9.28
ACD/LogD (pH 5.5): 7.97
ACD/BCF (pH 5.5): 676712.63
ACD/KOC (pH 5.5): 518768.31
ACD/LogD (pH 7.4): 7.97
ACD/BCF (pH 7.4): 676712.63
ACD/KOC (pH 7.4): 518768.31
Polar Surface Area: 0 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 25.5±3.0 dyne/cm
Molar Volume: 327.7±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) =  9.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000178  (Modified Grain method)
    Subcooled liquid VP: 0.000345 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):  4.626e-005
       log Kow used: 9.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.03342 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.96E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.380E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.42  (KowWin est)
  Log Kaw used:  2.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.966
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6178
   Biowin2 (Non-Linear Model)     :   0.2972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5970  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4546  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0846
   Biowin6 (MITI Non-Linear Model):   0.0268
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6505
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7177
     BioHC Half-Life (days)     :   5.2198

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.046 Pa (0.000345 mm Hg)
  Log Koa (Koawin est  ): 6.966
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.52E-005 
       Octanol/air (Koa) model:  2.27E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00235 
       Mackay model           :  0.00519 
       Octanol/air (Koa) model:  0.000182 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 323.8850 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.777 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   130.199997 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.675 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00377 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.649E+005
      Log Koc:  5.667 

 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 = 1.493 (BCF = 31.14)
       log Kow used: 9.42 (estimated)

 Volatilization from Water:
    Henry LC:  6.96 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.685  hours
    Half-Life from Model Lake :      156.8  hours   (6.533 days)

 Removal In Wastewater Treatment:
    Total removal:              94.31  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    91.69  percent
    Total to Air:                1.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0026          0.167        1000       
   Water     1.91            900          1000       
   Soil      27.9            1.8e+003     1000       
   Sediment  70.2            8.1e+003     0          
     Persistence Time: 3.09e+003 hr




                    

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