ChemSpider 2D Image | curcumenone | C15H22O2

curcumenone

  • Molecular FormulaC15H22O2
  • Average mass234.334 Da
  • Monoisotopic mass234.161987 Da
  • ChemSpider ID135586

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,6R,7R)-1-methyl-7-(3-oxobutyl)-4-(propan-2-ylidene)bicyclo[4.1.0]heptan-3-one
(1S,6R,7R)-4-Isopropyliden-1-methyl-7-(3-oxobutyl)bicyclo[4.1.0]heptan-3-on [German] [ACD/IUPAC Name]
(1S,6R,7R)-4-Isopropylidene-1-methyl-7-(3-oxobutyl)bicyclo[4.1.0]heptan-3-one [ACD/IUPAC Name]
(1S,6R,7R)-4-Isopropylidène-1-méthyl-7-(3-oxobutyl)bicyclo[4.1.0]heptan-3-one [French] [ACD/IUPAC Name]
100347-96-4 [RN]
Bicyclo(4.1.0)heptan-3-one, 1-methyl-4-(1-methylethylidene)-7-(3-oxobutyl)-, (1S,6R,7R)-
Bicyclo[4.1.0]heptan-3-one, 1-methyl-4-(1-methylethylidene)-7-(3-oxobutyl)-, (1S,6R,7R)- [ACD/Index Name]
curcumenone
(1R,6S,7R)-6-methyl-7-(3-oxobutyl)-3-propan-2-ylidenebicyclo[4.1.0]heptan-4-one
(1S,6β)-1β-Methyl-4-(1-methylethylidene)-7β-(3-oxobutyl)bicyclo[4.1.0]heptan-3-one
More...

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 343.7±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.8±3.0 kJ/mol
    Flash Point: 128.9±16.3 °C
    Index of Refraction: 1.506
    Molar Refractivity: 67.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.98
    ACD/LogD (pH 5.5): 2.93
    ACD/BCF (pH 5.5): 99.11
    ACD/KOC (pH 5.5): 934.19
    ACD/LogD (pH 7.4): 2.93
    ACD/BCF (pH 7.4): 99.11
    ACD/KOC (pH 7.4): 934.19
    Polar Surface Area: 34 Å2
    Polarizability: 26.6±0.5 10-24cm3
    Surface Tension: 36.2±3.0 dyne/cm
    Molar Volume: 226.1±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000187  (Modified Grain method)
    Subcooled liquid VP: 0.00103 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):  42.83
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.217 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 :   7.20E-008  atm-m3/mole
   Group Method:   3.62E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.346E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -5.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4657
   Biowin2 (Non-Linear Model)     :   0.0498
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4242  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3118  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4829
   Biowin6 (MITI Non-Linear Model):   0.2645
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7094
 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):  0.137 Pa (0.00103 mm Hg)
  Log Koa (Koawin est  ): 8.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-005 
       Octanol/air (Koa) model:  0.00017 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000788 
       Mackay model           :  0.00174 
       Octanol/air (Koa) model:  0.0134 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.5906 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.216 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   Fraction sorbed to airborne particulates (phi): 0.00127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  202.7
      Log Koc:  2.307 

 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 = 1.850 (BCF = 70.78)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.476E+005  hours   (1.032E+004 days)
    Half-Life from Model Lake : 2.701E+006  hours   (1.125E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0119          0.463        1000       
   Water     15.7            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.726           8.1e+003     0          
     Persistence Time: 1.28e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement