ChemSpider 2D Image | GU2210000 | C15H22O

GU2210000

  • Molecular FormulaC15H22O
  • Average mass218.335 Da
  • Monoisotopic mass218.167068 Da
  • ChemSpider ID4940991

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E,7E)-10-Isopropyliden-3,7-dimethyl-3,7-cyclodecadien-1-on [German] [ACD/IUPAC Name]
(3E,7E)-10-Isopropylidene-3,7-dimethyl-3,7-cyclodecadien-1-one [ACD/IUPAC Name]
(3E,7E)-10-Isopropylidène-3,7-diméthyl-3,7-cyclodécadién-1-one [French] [ACD/IUPAC Name]
(3E,7E)-10-Isopropylidene-3,7-dimethylcyclodeca-3,7-dien-1-one
(3E,7E)-3,7-dimethyl-10-(propan-2-ylidene)cyclodeca-3,7-dien-1-one
(7E)-3,7-dimethyl-10-(propan-2-ylidene)cyclodeca-3,7-dien-1-one
(E,E)-Germacra-3,7(11),9-trien-6-one
3,7-Cyclodecadien-1-one, 3,7-dimethyl-10-(1-methylethylidene)-, (3E,7E)- [ACD/Index Name]
3,7-Cyclodecadien-1-one, 3,7-dimethyl-10-(1-methylethylidene)-, (E,E)-
6902-91-6 [RN]
More...

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

2047453 [DBID]
  • Miscellaneous

    • Chemical Class:

      A germacrane sesquiterpenoid that has formula C15H22O. It is a natural product found in traditional medicinal plants of the family Zingiberaceae. The compound exhibits a range of pharmacological activ ities including anti-inflammatory, anticancer, antiviral, anti-androgenic, antioxidant, antimicrobial, antifungal, neuroprotective and insecticidal activities. ChEBI CHEBI:80830

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

Density: 0.9±0.1 g/cm3
Boiling Point: 330.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.3±3.0 kJ/mol
Flash Point: 148.4±18.7 °C
Index of Refraction: 1.485
Molar Refractivity: 68.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 1724.27
ACD/KOC (pH 5.5): 7217.04
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1724.27
ACD/KOC (pH 7.4): 7217.04
Polar Surface Area: 17 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 29.3±3.0 dyne/cm
Molar Volume: 238.3±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) =  5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000462  (Modified Grain method)
    Subcooled liquid VP: 0.00133 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):  0.8354
       log Kow used: 5.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9921 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.589E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.41  (KowWin est)
  Log Kaw used:  -1.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6504
   Biowin2 (Non-Linear Model)     :   0.3671
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6942  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5105  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2732
   Biowin6 (MITI Non-Linear Model):   0.1343
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5012
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.177 Pa (0.00133 mm Hg)
  Log Koa (Koawin est  ): 7.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E-005 
       Octanol/air (Koa) model:  3.35E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000611 
       Mackay model           :  0.00135 
       Octanol/air (Koa) model:  0.000268 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 277.2761 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.774 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   134.059372 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.310 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2318
      Log Koc:  3.365 

 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 = 3.469 (BCF = 2944)
       log Kow used: 5.41 (estimated)

 Volatilization from Water:
    Henry LC:  0.000461 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.384  hours
    Half-Life from Model Lake :      160.8  hours   (6.701 days)

 Removal In Wastewater Treatment:
    Total removal:              87.44  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    85.26  percent
    Total to Air:                1.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00774         0.168        1000       
   Water     6.24            900          1000       
   Soil      60.3            1.8e+003     1000       
   Sediment  33.5            8.1e+003     0          
     Persistence Time: 1.43e+003 hr

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