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Search term: gamma-muurolene (Found by approved synonym)

ChemSpider 2D Image | gamma-muurolene | C15H24

γ-muurolene

  • Molecular FormulaC15H24
  • Average mass204.351 Da
  • Monoisotopic mass204.187805 Da
  • ChemSpider ID10209841
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(1S,4aS,8aR)-1-Isopropyl-7-methyl-4-methylen-1,2,3,4,4a,5,6,8a-octahydronaphthalin [German] [ACD/IUPAC Name]
(1S,4aS,8aR)-1-Isopropyl-7-méthyl-4-méthylène-1,2,3,4,4a,5,6,8a-octahydronaphtalène [French] [ACD/IUPAC Name]
(1S,4aS,8aR)-1-Isopropyl-7-methyl-4-methylene-1,2,3,4,4a,5,6,8a-octahydronaphthalene [ACD/IUPAC Name]
Naphthalene, 1,2,3,4,4a,5,6,8a-octahydro-7-methyl-4-methylene-1-(1-methylethyl)-, (1S,4aS,8aR)- [ACD/Index Name]
Naphthalene, 1,2,3,4,4a,5,6,8a-octahydro-7-methyl-4-methylene-1-(1-methylethyl)-, (1α,4aα,8aα)-
γ-muurolene
(+)-&γ;-muurolene
(1S,4aS,8aR)-7-methyl-4-methylene-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene
24268-39-1 [RN]
7-methyl-4-methylidene-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene
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  • Miscellaneous
    • Chemical Class:

      A sesquiterpene that is 1,2,3,4,4a,5,6,8a-octahydronaphthalene which is substituted at positions 1, 4 and 7 respetively by isopropyl, methylene and methyl groups (the 1<stereo>S</stereo>,4a<stereo>S</ stereo>,8a<stereo>R</stereo>-diastereoisomer). ChEBI CHEBI:64798
      A sesquiterpene that is 1,2,3,4,4a,5,6,8a-octahydronaphthalene which is substituted at positions 1, 4 and 7 respetively by isopropyl, methylene and methyl groups (the 1S,4aS,8aR-diastereoisomer). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64798

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

Density: 0.9±0.1 g/cm3
Boiling Point: 272.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 49.0±0.8 kJ/mol
Flash Point: 106.8±16.6 °C
Index of Refraction: 1.492
Molar Refractivity: 66.5±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.55
ACD/LogD (pH 5.5): 6.09
ACD/BCF (pH 5.5): 24934.57
ACD/KOC (pH 5.5): 48844.55
ACD/LogD (pH 7.4): 6.09
ACD/BCF (pH 7.4): 24934.57
ACD/KOC (pH 7.4): 48844.55
Polar Surface Area: 0 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 29.2±5.0 dyne/cm
Molar Volume: 229.3±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):  253.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0361  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.05378
       log Kow used: 6.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3852 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.90E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.805E-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:  1.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.820
      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)    :   0.1895
   Biowin6 (MITI Non-Linear Model):   0.0588
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1508
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.4886
     BioHC Half-Life (days)     :  30.8036

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.75 Pa (0.0356 mm Hg)
  Log Koa (Koawin est  ): 4.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.32E-007 
       Octanol/air (Koa) model:  1.62E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.28E-005 
       Mackay model           :  5.06E-005 
       Octanol/air (Koa) model:  1.3E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.7606 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.824 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.200001 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.336 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.67E-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 = 4.125 (BCF = 1.333e+004)
       log Kow used: 6.27 (estimated)

 Volatilization from Water:
    Henry LC:  0.69 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.46  hours
    Half-Life from Model Lake :      135.8  hours   (5.658 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.09  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    63.40  percent
    Total to Air:               35.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.016           0.452        1000       
   Water     3.25            900          1000       
   Soil      30.4            1.8e+003     1000       
   Sediment  66.3            8.1e+003     0          
     Persistence Time: 2.03e+003 hr




                    

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