ChemSpider 2D Image | ?-Irone | C14H22O

?-Irone

  • Molecular FormulaC14H22O
  • Average mass206.324 Da
  • Monoisotopic mass206.167068 Da
  • ChemSpider ID4524754
  • Double-bond stereo - Double-bond stereo


More details:






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

(3E)-4-(2,5,6,6-Tetramethyl-1-cyclohexen-1-yl)-3-buten-2-on [German] [ACD/IUPAC Name]
(3E)-4-(2,5,6,6-Tetramethyl-1-cyclohexen-1-yl)-3-buten-2-one [ACD/IUPAC Name]
(3E)-4-(2,5,6,6-Tétraméthyl-1-cyclohexén-1-yl)-3-butén-2-one [French] [ACD/IUPAC Name]
(3E)-4-[2,5,6,6-Tetramethyl-1-cyclohexenyl]-3-buten-2-one
?-Irone
201-220-1 [EINECS]
2-Methyl-9-apo-b-caroten-9-one
3-Buten-2-one, 4-(2,5,6,6-tetramethyl-1-cyclohexen-1-yl)- [ACD/Index Name]
3-Buten-2-one, 4-(2,5,6,6-tetramethyl-1-cyclohexen-1-yl)-, (3E)- [ACD/Index Name]
4-(2,5,6,6-Tetramethyl-1-cyclohexenyl)-3-buten-2-one
More...

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

UNII:W8NW93JQ9H [DBID]
W8NW93JQ9H [DBID]
NSC 402758 [DBID]
QVY649097I [DBID]
Z17752202P [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1519 (estimated with error: 57) NIST Spectra mainlib_108885
    • Retention Index (Linear):

      1566 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 80 C; End T: 270 C; CAS no: 79709; Active phase: CP Sil 5 CB; Carrier gas: H2; Data type: Linear RI; Authors: Ziegenbein, F.C.; Hanssen, H.-P.; Konig, W.A., Secondary metabolites from Ganoderma lucidum and Spongiporus leucomallellus, Phytochemistry, 67, 2006, 202-211.) NIST Spectra nist ri
      1519 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 250 C; End time: 20 min; Start time: 2 min; CAS no: 79709; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Mesa, J.; Munoz, Y.; Marti, M.P.; Marbot, R., Volatile components from mango (Mangifera indica L.) cultivars, J. Agric. Food Chem., 53, 2005, 2213-2223.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 294.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.4±3.0 kJ/mol
Flash Point: 127.1±11.9 °C
Index of Refraction: 1.506
Molar Refractivity: 66.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 4.21
ACD/BCF (pH 5.5): 930.17
ACD/KOC (pH 5.5): 4639.79
ACD/LogD (pH 7.4): 4.21
ACD/BCF (pH 7.4): 930.17
ACD/KOC (pH 7.4): 4639.79
Polar Surface Area: 17 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 31.2±3.0 dyne/cm
Molar Volume: 223.6±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0124  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  125 @ 11 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.98
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9473 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 :   2.31E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.130E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -2.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4722
   Biowin2 (Non-Linear Model)     :   0.1094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5086  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3744  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3500
   Biowin6 (MITI Non-Linear Model):   0.1544
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6355
 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):  1.71 Pa (0.0128 mm Hg)
  Log Koa (Koawin est  ): 6.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E-006 
       Octanol/air (Koa) model:  1.8E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.35E-005 
       Mackay model           :  0.000141 
       Octanol/air (Koa) model:  0.000144 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 240.2367 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.534 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   170.585999 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =      9.674 Min
   Fraction sorbed to airborne particulates (phi): 0.000102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  516.1
      Log Koc:  2.713 

 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 = 3.028 (BCF = 1066)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  0.000231 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.106  hours
    Half-Life from Model Lake :      176.2  hours   (7.34 days)

 Removal In Wastewater Treatment:
    Total removal:              73.20  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    70.10  percent
    Total to Air:                2.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00811         0.14         1000       
   Water     9.42            900          1000       
   Soil      75.4            1.8e+003     1000       
   Sediment  15.2            8.1e+003     0          
     Persistence Time: 1.14e+003 hr




                    

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