ChemSpider 2D Image | citronellyl ethyl oxalate | C14H24O4

citronellyl ethyl oxalate

  • Molecular FormulaC14H24O4
  • Average mass256.338 Da
  • Monoisotopic mass256.167450 Da
  • ChemSpider ID97571

More details:

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

1-(3,7-Dimethyl-6-octen-1-yl) 2-ethyl ethanedioate
3,7-Dimethyl-6-octen-1-yl ethyl oxalate [ACD/IUPAC Name]
3,7-Dimethyl-6-octen-1-yl-ethyloxalat [German] [ACD/IUPAC Name]
3,7-Dimethyloct-6-en-1-yl ethyl oxalate
60788-25-2 [RN]
citronellyl ethyl oxalate
Ethanedioic acid, 3,7-dimethyl-6-octen-1-yl ethyl ester [ACD/Index Name]
Ethanedioic acid, 3,7-dimethyl-6-octenyl ethyl ester
Oxalate de 3,7-diméthyl-6-octén-1-yle et d'éthyle [French] [ACD/IUPAC Name]
262-433-3 [EINECS]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 322.3±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.4±3.0 kJ/mol
Flash Point: 136.1±22.1 °C
Index of Refraction: 1.453
Molar Refractivity: 70.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 679.38
ACD/KOC (pH 5.5): 3705.34
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 679.38
ACD/KOC (pH 7.4): 3705.34
Polar Surface Area: 53 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 32.0±3.0 dyne/cm
Molar Volume: 260.4±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -26.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00432  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.857
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.162 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.36E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.125E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -2.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9739
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9131  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9358  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8412
   Biowin6 (MITI Non-Linear Model):   0.8977
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7521
 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):  0.576 Pa (0.00432 mm Hg)
  Log Koa (Koawin est  ): 6.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.21E-006 
       Octanol/air (Koa) model:  1.73E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000188 
       Mackay model           :  0.000416 
       Octanol/air (Koa) model:  0.000139 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.7490 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.313 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): 0.000302 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  532.4
      Log Koc:  2.726 

 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 = 2.458 (BCF = 287.1)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.36E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      23.13  hours
    Half-Life from Model Lake :      386.6  hours   (16.11 days)

 Removal In Wastewater Treatment:
    Total removal:              36.02  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    34.19  percent
    Total to Air:                1.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0593          0.514        1000       
   Water     21.7            360          1000       
   Soil      74.8            720          1000       
   Sediment  3.44            3.24e+003    0          
     Persistence Time: 461 hr

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