ChemSpider 2D Image | 2,3-Bis(butyryloxy)propyl heptanoate | C18H32O6

2,3-Bis(butyryloxy)propyl heptanoate

  • Molecular FormulaC18H32O6
  • Average mass344.443 Da
  • Monoisotopic mass344.219879 Da
  • ChemSpider ID479609

More details:

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

2,3-Bis(butyryloxy)propyl heptanoate [ACD/IUPAC Name]
2,3-Bis(butyryloxy)propyl-heptanoat [German] [ACD/IUPAC Name]
Heptanoate de 2,3-bis(butyryloxy)propyle [French] [ACD/IUPAC Name]
Heptanoic acid, 2,3-bis(1-oxobutoxy)propyl ester [ACD/Index Name]
Heptano-dibutyrin

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

Density: 1.0±0.1 g/cm3
Boiling Point: 386.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.6±3.0 kJ/mol
Flash Point: 163.0±18.8 °C
Index of Refraction: 1.452
Molar Refractivity: 90.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 1156.38
ACD/KOC (pH 5.5): 5422.09
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 1156.38
ACD/KOC (pH 7.4): 5422.09
Polar Surface Area: 79 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 336.5±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.5E-005  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.5507
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3003 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-008  atm-m3/mole
   Group Method:   1.14E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.526E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -6.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2145
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1569  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3067  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2127
   Biowin6 (MITI Non-Linear Model):   0.9901
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9152
 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):  0.00733 Pa (5.5E-005 mm Hg)
  Log Koa (Koawin est  ): 10.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000409 
       Octanol/air (Koa) model:  0.0161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0146 
       Mackay model           :  0.0317 
       Octanol/air (Koa) model:  0.564 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.6281 E-12 cm3/molecule-sec
      Half-Life =     0.607 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.281 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0231 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.365E+004
      Log Koc:  4.135 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.201E-001  L/mol-sec
  Kb Half-Life at pH 8:      25.063  days   
  Kb Half-Life at pH 7:     250.627  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.983 (BCF = 96.12)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.532E+005  hours   (3.972E+004 days)
    Half-Life from Model Lake :  1.04E+007  hours   (4.333E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.018           14.6         1000       
   Water     13.9            360          1000       
   Soil      76.2            720          1000       
   Sediment  9.86            3.24e+003    0          
     Persistence Time: 852 hr

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