ChemSpider 2D Image | 7-epi-zingiberene | C15H24

7-epi-zingiberene

  • Molecular FormulaC15H24
  • Average mass204.351 Da
  • Monoisotopic mass204.187805 Da
  • ChemSpider ID10319606

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(5R)-2-Methyl-5-[(2R)-6-methyl-5-hepten-2-yl]-1,3-cyclohexadien [German] [ACD/IUPAC Name]
(5R)-2-Methyl-5-[(2R)-6-methyl-5-hepten-2-yl]-1,3-cyclohexadiene [ACD/IUPAC Name]
(5R)-2-Méthyl-5-[(2R)-6-méthyl-5-heptén-2-yl]-1,3-cyclohexadiène [French] [ACD/IUPAC Name]
1,3-Cyclohexadiene, 5-[(1R)-1,5-dimethyl-4-hexen-1-yl]-2-methyl-, (5R)- [ACD/Index Name]
7-epi-zingiberene
(-)-(4S,7R)-7-epizingiberene
(-)-(4S,7R)-7-epi-zingiberene
(5R)-2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene
7-epizingiberene
  • Miscellaneous

    • Chemical Class:

      A sesquiterpene that is 2-methylcyclohexa-1,3-diene in which a hydrogen at the 5 position is substituted (<stereo>R</stereo> configuration) by a 6-methyl-hept-5-en-2-yl group (<stereo>R</stereo> confi guration). 7-Epizingiberene is a specific sesquiterpene with toxic and repellent properties that is produced and stored in glandular trichomes. ChEBI CHEBI:71688
      A sesquiterpene that is 2-methylcyclohexa-1,3-diene in which a hydrogen at the 5 position is substituted (R configuration) by a 6-methyl-hept-5-en-2-yl group (R confi; guration). 7-Epizingiberene is a specific sesquiterpene with toxic and repellent properties that is produced and stored in glandular trichomes. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:71688
      A sesquiterpene that is 2-methylcyclohexa-1,3-diene in which a hydrogen at the 5 position is substituted (R configuration) by a 6-methyl-hept-5-en-2-yl group (R configuration). 7-Epizingiberene is a s pecific sesquiterpene with toxic and repellent properties that is produced and stored in glandular trichomes. ChEBI CHEBI:71688

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

Density: 0.9±0.1 g/cm3
Boiling Point: 270.7±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 48.8±0.8 kJ/mol
Flash Point: 107.5±13.0 °C
Index of Refraction: 1.485
Molar Refractivity: 68.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.60
ACD/LogD (pH 5.5): 5.63
ACD/BCF (pH 5.5): 11135.63
ACD/KOC (pH 5.5): 27430.12
ACD/LogD (pH 7.4): 5.63
ACD/BCF (pH 7.4): 11135.63
ACD/KOC (pH 7.4): 27430.12
Polar Surface Area: 0 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 28.5±3.0 dyne/cm
Molar Volume: 239.1±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) =  6.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0245  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01498
       log Kow used: 6.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42169 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.398E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.92  (KowWin est)
  Log Kaw used:  1.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.188
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6503
   Biowin2 (Non-Linear Model)     :   0.5267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7476  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5529  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2109
   Biowin6 (MITI Non-Linear Model):   0.0898
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0293
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6155
     BioHC Half-Life (days)     :   4.1253

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.27 Pa (0.0245 mm Hg)
  Log Koa (Koawin est  ): 5.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.18E-007 
       Octanol/air (Koa) model:  3.78E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.32E-005 
       Mackay model           :  7.35E-005 
       Octanol/air (Koa) model:  3.03E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 287.0560 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.828 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   143.000000 E-17 cm3/molecule-sec
      Half-Life =     0.008 Days (at 7E11 mol/cm3)
      Half-Life =     11.540 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.33E-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 = 4.625 (BCF = 4.219e+004)
       log Kow used: 6.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.32 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.459  hours
    Half-Life from Model Lake :      135.8  hours   (5.658 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.42  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    68.19  percent
    Total to Air:               29.90  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00341         0.158        1000       
   Water     2.26            900          1000       
   Soil      27.3            1.8e+003     1000       
   Sediment  70.5            8.1e+003     0          
     Persistence Time: 2.71e+003 hr

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