ChemSpider 2D Image | (4E)-5,9-Dimethyl-4,8-decadien-2-one | C12H20O

(4E)-5,9-Dimethyl-4,8-decadien-2-one

  • Molecular FormulaC12H20O
  • Average mass180.287 Da
  • Monoisotopic mass180.151413 Da
  • ChemSpider ID4903410

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-5,9-Dimethyl-4,8-decadien-2-on [German] [ACD/IUPAC Name]
(4E)-5,9-Dimethyl-4,8-decadien-2-one [ACD/IUPAC Name]
(4E)-5,9-Diméthyl-4,8-décadién-2-one [French] [ACD/IUPAC Name]
4,8-Decadien-2-one, 5,9-dimethyl-, (4E)- [ACD/Index Name]
(4E)-5,9-dimethyldeca-4,8-dien-2-one
61692-34-0 [RN]
geranylacetol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL454227/

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

Density: 0.9±0.1 g/cm3
Boiling Point: 277.0±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.6±3.0 kJ/mol
Flash Point: 99.8±8.4 °C
Index of Refraction: 1.458
Molar Refractivity: 57.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 306.64
ACD/KOC (pH 5.5): 2096.69
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 306.64
ACD/KOC (pH 7.4): 2096.69
Polar Surface Area: 17 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 27.3±3.0 dyne/cm
Molar Volume: 210.6±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  243.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -3.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.061  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  27.34
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  161.18 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 :   6.84E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.293E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -1.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.423
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6685
   Biowin2 (Non-Linear Model)     :   0.4989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7783  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5654  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4558
   Biowin6 (MITI Non-Linear Model):   0.3959
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0568
 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):  7.85 Pa (0.0589 mm Hg)
  Log Koa (Koawin est  ): 5.423
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.82E-007 
       Octanol/air (Koa) model:  6.5E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.38E-005 
       Mackay model           :  3.06E-005 
       Octanol/air (Koa) model:  5.2E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.3081 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.724 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.22E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  377.2
      Log Koc:  2.577 

 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 = 2.278 (BCF = 189.6)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  0.000684 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.519  hours
    Half-Life from Model Lake :      140.1  hours   (5.836 days)

 Removal In Wastewater Treatment:
    Total removal:              39.72  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    22.04  percent
    Total to Air:               17.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0437          0.262        1000       
   Water     17.1            360          1000       
   Soil      81.2            720          1000       
   Sediment  1.65            3.24e+003    0          
     Persistence Time: 409 hr

Click to predict properties on the Chemicalize site


Advertisement