ChemSpider 2D Image | ETHYL GERANATE | C12H20O2

ETHYL GERANATE

  • Molecular FormulaC12H20O2
  • Average mass196.286 Da
  • Monoisotopic mass196.146332 Da
  • ChemSpider ID4476140
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3,7-Diméthyl-2,6-octadiénoate d'éthyle [French] [ACD/IUPAC Name]
2,6-Octadienoic acid, 3,7-dimethyl-, ethyl ester [ACD/Index Name]
2,6-Octadienoic acid, 3,7-dimethyl-, ethyl ester, (2E)- [ACD/Index Name]
2,6-Octadienoic acid, 3,7-dimethyl-, ethyl ester, (E)-
251-144-8 [EINECS]
Ethyl (2E)-3,7-dimethyl-2,6-octadienoate [ACD/IUPAC Name]
Ethyl (2E)-3,7-dimethylocta-2,6-dienoate
Ethyl 3,7-dimethyl-2,6-octadienoate [ACD/IUPAC Name]
Ethyl 3,7-dimethylocta-2,6-dienoate
ETHYL GERANATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-25079 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 266.1±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.4±3.0 kJ/mol
Flash Point: 119.8±12.6 °C
Index of Refraction: 1.458
Molar Refractivity: 59.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 583.55
ACD/KOC (pH 5.5): 3323.23
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 583.55
ACD/KOC (pH 7.4): 3323.23
Polar Surface Area: 26 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 28.5±3.0 dyne/cm
Molar Volume: 216.9±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0288  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.885
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.985 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-003  atm-m3/mole
   Group Method:   1.41E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.080E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -1.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.758
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8283
   Biowin2 (Non-Linear Model)     :   0.9866
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9056  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7935  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6342
   Biowin6 (MITI Non-Linear Model):   0.6744
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6206
 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):  3.75 Pa (0.0281 mm Hg)
  Log Koa (Koawin est  ): 5.758
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.01E-007 
       Octanol/air (Koa) model:  1.41E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.89E-005 
       Mackay model           :  6.41E-005 
       Octanol/air (Koa) model:  1.12E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.6823 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.055 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    50.393749 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     32.747 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.65E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  633.1
      Log Koc:  2.801 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.237E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.521  years  
  Kb Half-Life at pH 7:      35.212  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.746 (BCF = 557.3)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  0.000141 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      7.247  hours
    Half-Life from Model Lake :      196.5  hours   (8.189 days)

 Removal In Wastewater Treatment:
    Total removal:              56.83  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    53.50  percent
    Total to Air:                2.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0552          0.434        1000       
   Water     18.5            360          1000       
   Soil      74.7            720          1000       
   Sediment  6.76            3.24e+003    0          
     Persistence Time: 462 hr




                    

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