ChemSpider 2D Image | Geranyl acetoacetate | C14H22O3

Geranyl acetoacetate

  • Molecular FormulaC14H22O3
  • Average mass238.323 Da
  • Monoisotopic mass238.156891 Da
  • ChemSpider ID4762675
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3,7-Dimethyl-2,6-octadien-1-yl 3-oxobutanoate [ACD/IUPAC Name]
(2E)-3,7-Dimethyl-2,6-octadien-1-yl-3-oxobutanoat [German] [ACD/IUPAC Name]
(2E)-3,7-Dimethylocta-2,6-dien-1-yl 3-oxobutanoate
(E)-3,7-Dimethyl-2,6-octadienyl acetoacetate
10032-00-5 [RN]
1Y1&U3Y1&U2OV1V1 &&trans or E Form [WLN]
233-101-5 [EINECS]
3,7-Dimethyl-2,6-octadien-1-yl 3-oxobutanoate, trans-
3,7-Dimethyl-2,6-octadien-1-yl acetoacetate, trans-
3,7-Dimethyl-2,6-octadienyl 3-oxobutanoate, (E)-
More...

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

08QN2PN8MT [DBID]
AI3-04974 [DBID]
FEMA No. 2510 [DBID]
NSC128125 [DBID]
UNII:08QN2PN8MT [DBID]
UNII-08QN2PN8MT [DBID]
  • Miscellaneous
    • Chemical Class:

      A monoterpenoid that is the carboxylic ester obtained by the formal condensation of geraniol with acetoacetic acid. ChEBI CHEBI:85255

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

Density: 1.0±0.1 g/cm3
Boiling Point: 336.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.9±3.0 kJ/mol
Flash Point: 144.2±24.6 °C
Index of Refraction: 1.467
Molar Refractivity: 68.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 474.80
ACD/KOC (pH 5.5): 2867.14
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 474.31
ACD/KOC (pH 7.4): 2864.18
Polar Surface Area: 43 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 31.6±3.0 dyne/cm
Molar Volume: 247.1±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000809  (Modified Grain method)
    Subcooled liquid VP: 0.00107 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  33.71
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  232.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.526E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -4.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8151
   Biowin2 (Non-Linear Model)     :   0.9627
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7902  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7106  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6763
   Biowin6 (MITI Non-Linear Model):   0.6852
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2547
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.143 Pa (0.00107 mm Hg)
  Log Koa (Koawin est  ): 7.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E-005 
       Octanol/air (Koa) model:  9.46E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000759 
       Mackay model           :  0.00168 
       Octanol/air (Koa) model:  0.000756 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.3192 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.720 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): 0.00122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  188.2
      Log Koc:  2.275 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.546E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.190  days   
  Kb Half-Life at pH 7:      51.902  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.924 (BCF = 83.96)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      556.1  hours   (23.17 days)
    Half-Life from Model Lake :       6196  hours   (258.2 days)

 Removal In Wastewater Treatment:
    Total removal:              11.22  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0274          0.262        1000       
   Water     24.8            360          1000       
   Soil      74.3            720          1000       
   Sediment  0.917           3.24e+003    0          
     Persistence Time: 461 hr




                    

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