ChemSpider 2D Image | Geranyl isobutyrate | C14H24O2

Geranyl isobutyrate

  • Molecular FormulaC14H24O2
  • Average mass224.339 Da
  • Monoisotopic mass224.177628 Da
  • ChemSpider ID4803060
  • 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-methylpropanoate [ACD/IUPAC Name]
(2E)-3,7-Dimethyl-2,6-octadien-1-yl-2-methylpropanoat [German] [ACD/IUPAC Name]
(2E)-3,7-Dimethylocta-2,6-dien-1-yl 2-methylpropanoate
219-061-1 [EINECS]
219-062-7 [EINECS]
2345-26-8 [RN]
2-Méthylpropanoate de (2E)-3,7-diméthyl-2,6-octadién-1-yle [French] [ACD/IUPAC Name]
Geranyl 2-methylpropanoate
Geranyl isobutyrate
isobutyric acid geranyl ester

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

P6D2F72907 [DBID]
AI3-32667 [DBID]
FEMA No. 2513 [DBID]
UNII:P6D2F72907 [DBID]
UNII-P6D2F72907 [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: 295.0±19.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.5±3.0 kJ/mol
    Flash Point: 96.2±19.9 °C
    Index of Refraction: 1.459
    Molar Refractivity: 68.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.98
    ACD/LogD (pH 5.5): 4.48
    ACD/BCF (pH 5.5): 1485.09
    ACD/KOC (pH 5.5): 6485.42
    ACD/LogD (pH 7.4): 4.48
    ACD/BCF (pH 7.4): 1485.09
    ACD/KOC (pH 7.4): 6485.42
    Polar Surface Area: 26 Å2
    Polarizability: 27.1±0.5 10-24cm3
    Surface Tension: 28.4±3.0 dyne/cm
    Molar Volume: 250.3±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) =  5.38
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  272.60  (Adapted Stein & Brown method)
        Melting Pt (deg C):  4.57  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.008  (Mean VP of Antoine & Grain methods)
        BP  (exp database):  135-137 @ 13 mm Hg deg C
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  0.8235
           log Kow used: 5.38 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  9.3658 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.27E-003  atm-m3/mole
       Group Method:   1.12E-003  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  2.868E-003 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.38  (KowWin est)
      Log Kaw used:  -0.758  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.138
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8149
       Biowin2 (Non-Linear Model)     :   0.9802
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8436  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7530  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5005
       Biowin6 (MITI Non-Linear Model):   0.4596
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3751
     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):  1.1 Pa (0.00826 mm Hg)
      Log Koa (Koawin est  ): 6.138
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.72E-006 
           Octanol/air (Koa) model:  3.37E-007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  9.84E-005 
           Mackay model           :  0.000218 
           Octanol/air (Koa) model:  2.7E-005 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 178.9360 E-12 cm3/molecule-sec
          Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.717 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): 0.000158 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1843
          Log Koc:  3.265 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.254E-001  L/mol-sec
      Kb Half-Life at pH 8:      63.971  days   
      Kb Half-Life at pH 7:       1.751  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 3.446 (BCF = 2791)
           log Kow used: 5.38 (estimated)
     Volatilization from Water:
        Henry LC:  0.00112 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      2.311  hours
        Half-Life from Model Lake :      150.8  hours   (6.284 days)
     Removal In Wastewater Treatment:
        Total removal:              87.54  percent
        Total biodegradation:        0.69  percent
        Total sludge adsorption:    83.50  percent
        Total to Air:                3.35  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.0295          0.262        1000       
       Water     11.1            360          1000       
       Soil      60.9            720          1000       
       Sediment  27.9            3.24e+003    0          
         Persistence Time: 567 hr

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