ChemSpider 2D Image | 1722925 | C13H20O

1722925

  • Molecular FormulaC13H20O
  • Average mass192.297 Da
  • Monoisotopic mass192.151413 Da
  • ChemSpider ID1387980
  • Double-bond stereo - Double-bond stereo


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Featured data source



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

(3E,5E)-6,10-Dimethyl-3,5,9-undecatrien-2-on [German] [ACD/IUPAC Name]
(3E,5E)-6,10-Dimethyl-3,5,9-undecatrien-2-one [ACD/IUPAC Name]
(3E,5E)-6,10-Diméthyl-3,5,9-undécatrién-2-one [French] [ACD/IUPAC Name]
(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-one
(3E,5E)-pseudoionone
1722925
2,6-Dimethylhendeca-2,6,8-trien-10-one
3,5,9-Undecatrien-2-one, 6,10-dimethyl-, (3E,5E)- [ACD/Index Name]
3,5,9-Undecatrien-2-one, 6,10-dimethyl-, (E,E)-
3,5,9-Undecatrien-2-one, 6,10-dimethyl-, (E,Z)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

82536_FLUKA [DBID]
AI3-22131 [DBID]
ZERO/002864 [DBID]
ZINC02101359 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 297.8±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.8±3.0 kJ/mol
Flash Point: 129.0±14.7 °C
Index of Refraction: 1.475
Molar Refractivity: 62.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 453.12
ACD/KOC (pH 5.5): 2772.82
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 453.12
ACD/KOC (pH 7.4): 2772.82
Polar Surface Area: 17 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 28.2±3.0 dyne/cm
Molar Volume: 220.7±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0192  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  144 @ 12 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.854
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.497 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 :   3.47E-004  atm-m3/mole
   Group Method:   1.34E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.186E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -1.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.278
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6628
   Biowin2 (Non-Linear Model)     :   0.4564
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7517  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5481  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3830
   Biowin6 (MITI Non-Linear Model):   0.2420
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1162
 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):  2.6 Pa (0.0195 mm Hg)
  Log Koa (Koawin est  ): 6.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-006 
       Octanol/air (Koa) model:  4.66E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.17E-005 
       Mackay model           :  9.23E-005 
       Octanol/air (Koa) model:  3.72E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 260.7076 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.539 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   135.400757 E-17 cm3/molecule-sec
      Half-Life =     0.008 Days (at 7E11 mol/cm3)
      Half-Life =     12.188 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.7E-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 = 2.713 (BCF = 516)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:         62  hours   (2.584 days)
    Half-Life from Model Lake :      792.7  hours   (33.03 days)

 Removal In Wastewater Treatment:
    Total removal:              52.53  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.70  percent
    Total to Air:                0.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0173          0.168        1000       
   Water     21.9            360          1000       
   Soil      70.9            720          1000       
   Sediment  7.17            3.24e+003    0          
     Persistence Time: 487 hr




                    

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