ChemSpider 2D Image | Geranyl 2-ethylbutyrate | C16H28O2

Geranyl 2-ethylbutyrate

  • Molecular FormulaC16H28O2
  • Average mass252.392 Da
  • Monoisotopic mass252.208923 Da
  • ChemSpider ID4515091

  • 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 2-ethylbutanoate
(2E)-3,7-Dimethyl-2,6-octadien-1-yl-2-ethylbutanoat [German] [ACD/IUPAC Name]
277-234-7 [EINECS]
2-Éthylbutanoate de (2E)-3,7-diméthyl-2,6-octadién-1-yle [French] [ACD/IUPAC Name]
2Y2&VO2UY1&3UY1&1 &&E Form [WLN]
3,7-Dimethylocta-2,6-dienyl 2-ethylbutanoate
3,7-Dimethylocta-2,6-dienyl 2-ethylbutyrate [ACD/IUPAC Name]
73019-14-4 [RN]
Butanoic acid, 2-ethyl-, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester [ACD/Index Name]
Butanoic acid, 2-ethyl-, (2E)-3,7-dimethyl-2,6-octadienyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

842I7XQG7D [DBID]
FEMA No. 3339 [DBID]
UNII:842I7XQG7D [DBID]
UNII-842I7XQG7D [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 328.7±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.1±3.0 kJ/mol
Flash Point: 98.4±20.4 °C
Index of Refraction: 1.461
Molar Refractivity: 77.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.05
ACD/LogD (pH 5.5): 5.13
ACD/BCF (pH 5.5): 4692.31
ACD/KOC (pH 5.5): 14776.51
ACD/LogD (pH 7.4): 5.13
ACD/BCF (pH 7.4): 4692.31
ACD/KOC (pH 7.4): 14776.51
Polar Surface Area: 26 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 29.0±3.0 dyne/cm
Molar Volume: 283.3±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) =  6.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00163  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.08391
       log Kow used: 6.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.88854 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.52E-003  atm-m3/mole
   Group Method:   2.23E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.451E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.37  (KowWin est)
  Log Kaw used:  -0.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8016
   Biowin2 (Non-Linear Model)     :   0.9708
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7816  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7125  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5158
   Biowin6 (MITI Non-Linear Model):   0.4718
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4271
 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):  0.217 Pa (0.00163 mm Hg)
  Log Koa (Koawin est  ): 6.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E-005 
       Octanol/air (Koa) model:  1.87E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000498 
       Mackay model           :  0.0011 
       Octanol/air (Koa) model:  0.00015 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 181.5421 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.707 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): 0.000801 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6880
      Log Koc:  3.838 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.011E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.383  years  
  Kb Half-Life at pH 7:      43.832  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.202 (BCF = 1.592e+004)
       log Kow used: 6.37 (estimated)

 Volatilization from Water:
    Henry LC:  0.00223 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.038  hours
    Half-Life from Model Lake :      155.4  hours   (6.477 days)

 Removal In Wastewater Treatment:
    Total removal:              93.35  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    91.85  percent
    Total to Air:                0.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0146          0.261        1000       
   Water     5.33            360          1000       
   Soil      35.5            720          1000       
   Sediment  59.2            3.24e+003    0          
     Persistence Time: 976 hr

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