ChemSpider 2D Image | 3-methyl-3-butenyl butanoate | C9H16O2

3-methyl-3-butenyl butanoate

  • Molecular FormulaC9H16O2
  • Average mass156.222 Da
  • Monoisotopic mass156.115036 Da
  • ChemSpider ID4934689

More details:

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

3-Methyl-3-buten-1-yl butyrate [ACD/IUPAC Name]
3-Methyl-3-buten-1-ylbutyrat [German] [ACD/IUPAC Name]
3-methyl-3-butenyl butanoate
3-methyl-but-3-en-1-yl butanoate
Butanoic acid, 3-methyl-3-buten-1-yl ester [ACD/Index Name]
Butyrate de 3-méthyl-3-butén-1-yle [French] [ACD/IUPAC Name]
3-methyl-3-butenyl butyrate
3-METHYLBUT-3-EN-1-YLBUTYRATE
54702-13-5 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 192.8±19.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.9±3.0 kJ/mol
Flash Point: 71.4±19.9 °C
Index of Refraction: 1.427
Molar Refractivity: 45.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 83.64
ACD/KOC (pH 5.5): 827.29
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 83.64
ACD/KOC (pH 7.4): 827.29
Polar Surface Area: 26 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 27.0±3.0 dyne/cm
Molar Volume: 175.5±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  183.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -30.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.806  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  121.9
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  242.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.44E-004  atm-m3/mole
   Group Method:   2.94E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.359E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -1.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8474
   Biowin2 (Non-Linear Model)     :   0.9924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9941  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8513  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8020
   Biowin6 (MITI Non-Linear Model):   0.9068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8057
 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):  97.7 Pa (0.733 mm Hg)
  Log Koa (Koawin est  ): 4.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07E-008 
       Octanol/air (Koa) model:  1.24E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.11E-006 
       Mackay model           :  2.46E-006 
       Octanol/air (Koa) model:  9.89E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.1952 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.284 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1.78E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  114.9
      Log Koc:  2.060 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.794 (BCF = 62.29)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  0.000294 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.765  hours
    Half-Life from Model Lake :      145.9  hours   (6.078 days)

 Removal In Wastewater Treatment:
    Total removal:              19.01  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     7.69  percent
    Total to Air:               11.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.601           3.81         1000       
   Water     19.6            360          1000       
   Soil      79.2            720          1000       
   Sediment  0.519           3.24e+003    0          
     Persistence Time: 401 hr

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