ChemSpider 2D Image | 2,4-Hexadienyl isobutyrate | C10H16O2

2,4-Hexadienyl isobutyrate

  • Molecular FormulaC10H16O2
  • Average mass168.233 Da
  • Monoisotopic mass168.115036 Da
  • ChemSpider ID77596

More details:






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

2,4-Hexadien-1-yl 2-methylpropanoate [ACD/IUPAC Name]
2,4-Hexadien-1-yl-2-methylpropanoat [German] [ACD/IUPAC Name]
2,4-Hexadienyl 2-methylpropanoate
2,4-Hexadienyl isobutyrate
240-551-6 [EINECS]
2-Méthylpropanoate de 2,4-hexadién-1-yle [French] [ACD/IUPAC Name]
2-Methylpropanoic acid 2,4-hexadienyl ester
2U2U2OVY1&1 [WLN]
Hexa-2,4-dien-1-yl 2-methylpropanoate
Isobutyric acid, 2,4-hexadienyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-32966 [DBID]
NSC 195147 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 221.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.8±3.0 kJ/mol
Flash Point: 85.5±17.1 °C
Index of Refraction: 1.456
Molar Refractivity: 50.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 142.40
ACD/KOC (pH 5.5): 1210.85
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 142.40
ACD/KOC (pH 7.4): 1210.85
Polar Surface Area: 26 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 28.4±3.0 dyne/cm
Molar Volume: 184.7±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.208  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  93.91
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  365.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.03E-004  atm-m3/mole
   Group Method:   2.13E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.903E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -1.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9501
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2659  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1030  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5801
   Biowin6 (MITI Non-Linear Model):   0.6496
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0175
 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):  25.6 Pa (0.192 mm Hg)
  Log Koa (Koawin est  ): 4.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-007 
       Octanol/air (Koa) model:  1.53E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.23E-006 
       Mackay model           :  9.37E-006 
       Octanol/air (Koa) model:  1.22E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.5664 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.888 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    32.000000 E-17 cm3/molecule-sec
      Half-Life =     0.036 Days (at 7E11 mol/cm3)
      Half-Life =     51.570 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.8E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  216.3
      Log Koc:  2.335 

 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 = 1.847 (BCF = 70.25)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  0.000213 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.889  hours
    Half-Life from Model Lake :      162.1  hours   (6.754 days)

 Removal In Wastewater Treatment:
    Total removal:              17.47  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.80  percent
    Total to Air:                8.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.134           0.579        1000       
   Water     23.8            208          1000       
   Soil      75.5            416          1000       
   Sediment  0.509           1.87e+003    0          
     Persistence Time: 256 hr




                    

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