ChemSpider 2D Image | Dihydro-γ-ionone | C13H22O

Dihydro-γ-ionone

  • Molecular FormulaC13H22O
  • Average mass194.313 Da
  • Monoisotopic mass194.167068 Da
  • ChemSpider ID102609

More details:






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

13720-12-2 [RN]
237-283-7 [EINECS]
2-Butanone, 4-(2,2-dimethyl-6-methylenecyclohexyl)- [ACD/Index Name]
4-(2,2-Dimethyl-6-methylencyclohexyl)-2-butanon [German] [ACD/IUPAC Name]
4-(2,2-Dimethyl-6-methylenecyclohexyl)-2-butanone [ACD/IUPAC Name]
4-(2,2-Diméthyl-6-méthylènecyclohexyl)-2-butanone [French] [ACD/IUPAC Name]
4-(2,2-Dimethyl-6-methylenecyclohexyl)butan-2-one
Dihydro-γ-ionone
2-BUTANONE,4-(2,2-DIMETHYL-6-METHYLENECYCLOHEXYL)-
4-(2,2-DIMETHYL-6-METHYLIDENECYCLOHEXYL)BUTAN-2-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography
    • Retention Index (Kovats):

      1416 (estimated with error: 57) NIST Spectra mainlib_374423, replib_188059
    • Retention Index (Linear):

      1417 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 13720122; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Todua, N.G., Retention Data. NIST Mass Spectrometry Data Center., 2011.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 258.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.6±3.0 kJ/mol
Flash Point: 91.3±5.6 °C
Index of Refraction: 1.462
Molar Refractivity: 59.8±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 536.31
ACD/KOC (pH 5.5): 3128.36
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 536.31
ACD/KOC (pH 7.4): 3128.36
Polar Surface Area: 17 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 29.1±5.0 dyne/cm
Molar Volume: 217.8±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0311  (Modified Grain method)
    Subcooled liquid VP: 0.0452 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):  9.97
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.27E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.976E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -1.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4779
   Biowin2 (Non-Linear Model)     :   0.1271
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5351  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3917  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5035
   Biowin6 (MITI Non-Linear Model):   0.4262
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5444
 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):  6.03 Pa (0.0452 mm Hg)
  Log Koa (Koawin est  ): 6.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.98E-007 
       Octanol/air (Koa) model:  3.66E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.8E-005 
       Mackay model           :  3.98E-005 
       Octanol/air (Koa) model:  2.93E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.0885 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.003 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 2.89E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  625.2
      Log Koc:  2.796 

 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 = 2.610 (BCF = 407.5)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  0.000327 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.918  hours
    Half-Life from Model Lake :      159.6  hours   (6.651 days)

 Removal In Wastewater Treatment:
    Total removal:              50.50  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    42.98  percent
    Total to Air:                7.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.227           3.41         1000       
   Water     10.3            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  4.9             8.1e+003     0          
     Persistence Time: 1e+003 hr




                    

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