ChemSpider 2D Image | (E)-Tagetone | C10H16O

(E)-Tagetone

  • Molecular FormulaC10H16O
  • Average mass152.233 Da
  • Monoisotopic mass152.120117 Da
  • ChemSpider ID4520106

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-2,6-Dimethyl-5,7-octadien-4-on [German] [ACD/IUPAC Name]
(5E)-2,6-Dimethyl-5,7-octadien-4-one [ACD/IUPAC Name]
(5E)-2,6-Diméthyl-5,7-octadién-4-one [French] [ACD/IUPAC Name]
(5E)-2,6-Dimethylocta-5,7-dien-4-one
(E)-Tagetone
2,6-dimethylocta-5,7-dien-4-one
229-813-0 [EINECS]
5,7-Octadien-4-one, 2,6-dimethyl- [ACD/Index Name]
5,7-Octadien-4-one, 2,6-dimethyl-, (5E)- [ACD/Index Name]
5,7-Octadien-4-one, 2,6-dimethyl-, (E)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9V8N4C9UN5 [DBID]
UNII:9V8N4C9UN5 [DBID]
UNII-9V8N4C9UN5 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 222.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.9±3.0 kJ/mol
Flash Point: 86.3±11.9 °C
Index of Refraction: 1.447
Molar Refractivity: 48.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 44.61
ACD/KOC (pH 5.5): 527.53
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.61
ACD/KOC (pH 7.4): 527.53
Polar Surface Area: 17 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 25.8±3.0 dyne/cm
Molar Volume: 179.6±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -29.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.757  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  159.8
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.106 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 :   1.21E-004  atm-m3/mole
   Group Method:   1.77E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.489E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -2.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6819
   Biowin2 (Non-Linear Model)     :   0.5972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8403  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6059  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4017
   Biowin6 (MITI Non-Linear Model):   0.3696
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2285
 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):  92.4 Pa (0.693 mm Hg)
  Log Koa (Koawin est  ): 5.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.25E-008 
       Octanol/air (Koa) model:  6.55E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.17E-006 
       Mackay model           :  2.6E-006 
       Octanol/air (Koa) model:  5.24E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.6982 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.939 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 1.89E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  116.2
      Log Koc:  2.065 

 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 = 1.704 (BCF = 50.63)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      42.07  hours   (1.753 days)
    Half-Life from Model Lake :      562.4  hours   (23.43 days)

 Removal In Wastewater Treatment:
    Total removal:               7.73  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.68  percent
    Total to Air:                0.92  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.154           1.38         1000       
   Water     24.4            360          1000       
   Soil      74.9            720          1000       
   Sediment  0.512           3.24e+003    0          
     Persistence Time: 449 hr

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