ChemSpider 2D Image | Tetrahydro-pseudo-ionone | C13H24O

Tetrahydro-pseudo-ionone

  • Molecular FormulaC13H24O
  • Average mass196.329 Da
  • Monoisotopic mass196.182709 Da
  • ChemSpider ID92676

More details:

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

1322-58-3 [RN]
224-634-4 [EINECS]
3,4,5,6-Tetrahydropseudoionone
4433-36-7 [RN]
6,10-Dimethyl-9-undecen-2-on [German] [ACD/IUPAC Name]
6,10-Dimethyl-9-undecen-2-one [ACD/IUPAC Name]
6,10-Diméthyl-9-undécén-2-one [French] [ACD/IUPAC Name]
6,10-Dimethylundec-9-en-2-one
9-Undecen-2-one, 6,10-dimethyl- [ACD/Index Name]
Tetrahydro-pseudo-ionone
More...

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

3DAE8640XJ [DBID]
UNII:3DAE8640XJ [DBID]
BRN 1765213 [DBID]
FEMA No. 3059 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      Pale straw yellow or colourless oily liquid; sweet floral balsamic odour with a rose to woody quality Food and Agriculture Organization of the United Nations 6,10-Dimethylundec-9-en-2-one
  • Gas Chromatography

    • Retention Index (Kovats):

      1370 (estimated with error: 57) NIST Spectra mainlib_8630

    • Retention Index (Normal Alkane):

      1329 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 110 0C (2 min) ^ 3 0C/min -> 170 0C (2 min) ^ 4 0C/min -> 220 0C (2 min) ^ 10 0C/min -> 260 0C (5 min); CAS no: 4433367; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dou, H.-L.; Li, C.-M.; Gu, H.-F.; Hao, J.-F., Comparative analysis on aromatic components of green tea and fresh green tea beverage using HS-SPME/GC-MS/GC-olfactometry/RI methods, Journal of Tea Science, 27(1), 2007, 51-60.) NIST Spectra nist ri
      1424 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 320 C; Start time: 5 min; CAS no: 4433367; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dickschat, J.S.; Martens, T.; Brinkhoff, T.; Simon, M.; Schulz, S., Volatiles released by a Streptomyces species isolated from the North Sea, Chemistry and Biodiversity, 2, 2005, 837-865.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 287.0±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.6±3.0 kJ/mol
Flash Point: 104.2±8.4 °C
Index of Refraction: 1.444
Molar Refractivity: 62.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 772.29
ACD/KOC (pH 5.5): 4061.38
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 772.29
ACD/KOC (pH 7.4): 4061.38
Polar Surface Area: 17 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 27.3±3.0 dyne/cm
Molar Volume: 234.0±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  250.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0441  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.324
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.495 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.75E-004  atm-m3/mole
   Group Method:   3.46E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.556E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -1.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.886
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6609
   Biowin2 (Non-Linear Model)     :   0.4422
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7428  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5423  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4500
   Biowin6 (MITI Non-Linear Model):   0.4613
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0165
 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):  5.75 Pa (0.0431 mm Hg)
  Log Koa (Koawin est  ): 5.886
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.22E-007 
       Octanol/air (Koa) model:  1.89E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.89E-005 
       Mackay model           :  4.18E-005 
       Octanol/air (Koa) model:  1.51E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.6932 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.287 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.03E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  695.7
      Log Koc:  2.842 

 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 = 2.722 (BCF = 526.8)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.000346 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.801  hours
    Half-Life from Model Lake :        159  hours   (6.623 days)

 Removal In Wastewater Treatment:
    Total removal:              57.13  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    50.33  percent
    Total to Air:                6.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0348          0.512        1000       
   Water     9.99            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  6.53            8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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