ChemSpider 2D Image | Germacra-1(10),4(15),5-triene | C15H24

Germacra-1(10),4(15),5-triene

  • Molecular FormulaC15H24
  • Average mass204.351 Da
  • Monoisotopic mass204.187805 Da
  • ChemSpider ID4476414
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(1E,6E,8S)-1-methyl-5-methylidene-8-(propan-2-yl)cyclodeca-1,6-diene
(1E,6E,8S)-8-Isopropyl-1-methyl-5-methylen-1,6-cyclodecadien [German] [ACD/IUPAC Name]
(1E,6E,8S)-8-Isopropyl-1-methyl-5-methylene-1,6-cyclodecadiene [ACD/IUPAC Name]
(1E,6E,8S)-8-Isopropyl-1-méthyl-5-méthylène-1,6-cyclodécadiène [French] [ACD/IUPAC Name]
(1E,6E,8S)-8-Isopropyl-1-methyl-5-methylenecyclodeca-1,6-diene
(S,1Z,6Z)-8-isopropyl-1-methyl-5-methylenecyclodeca-1,6-diene
1,6-Cyclodecadiene, 1-methyl-5-methylene-8-(1-methylethyl)-, (1E,6E,8S)- [ACD/Index Name]
23986-74-5 [RN]
Germacra-1(10),4(15),5-triene
(-)-germacrene D
More...

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

V2I9ATG34E [DBID]
nchembio.2007.29-comp4 [DBID]
UNII:V2I9ATG34E [DBID]
UNII-V2I9ATG34E [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 279.7±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 49.8±0.8 kJ/mol
Flash Point: 111.9±16.6 °C
Index of Refraction: 1.483
Molar Refractivity: 68.5±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.77
ACD/LogD (pH 5.5): 5.73
ACD/BCF (pH 5.5): 13297.17
ACD/KOC (pH 5.5): 31144.03
ACD/LogD (pH 7.4): 5.73
ACD/BCF (pH 7.4): 13297.17
ACD/KOC (pH 7.4): 31144.03
Polar Surface Area: 0 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 28.3±5.0 dyne/cm
Molar Volume: 240.2±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) =  6.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0228  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01283
       log Kow used: 6.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.81945 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.778E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.99  (KowWin est)
  Log Kaw used:  1.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.329
      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)    :   0.1770
   Biowin6 (MITI Non-Linear Model):   0.0790
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3767
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8392
     BioHC Half-Life (days)     :   6.9057

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.05 Pa (0.0229 mm Hg)
  Log Koa (Koawin est  ): 5.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83E-007 
       Octanol/air (Koa) model:  5.24E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.55E-005 
       Mackay model           :  7.86E-005 
       Octanol/air (Koa) model:  4.19E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.5513 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.536 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    61.000000 E-17 cm3/molecule-sec
      Half-Life =     0.019 Days (at 7E11 mol/cm3)
      Half-Life =     27.053 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.7E-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 = 4.686 (BCF = 4.85e+004)
       log Kow used: 6.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.12 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:              98.02  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    70.43  percent
    Total to Air:               27.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00641         0.317        1000       
   Water     2.19            900          1000       
   Soil      27.8            1.8e+003     1000       
   Sediment  70              8.1e+003     0          
     Persistence Time: 2.78e+003 hr




                    

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