ChemSpider 2D Image | Dibutyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate | C16H26O5

Dibutyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate

  • Molecular FormulaC16H26O5
  • Average mass298.375 Da
  • Monoisotopic mass298.178009 Da
  • ChemSpider ID328051

More details:

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

7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylate de dibutyle [French] [ACD/IUPAC Name]
7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid, dibutyl ester [ACD/Index Name]
Dibutyl 7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate [ACD/IUPAC Name]
Dibutyl-7-oxabicyclo[2.2.1]heptan-2,3-dicarboxylat [German] [ACD/IUPAC Name]

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

NCI60_013957 [DBID]
NSC641384 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 380.1±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.8±3.0 kJ/mol
Flash Point: 164.2±22.4 °C
Index of Refraction: 1.481
Molar Refractivity: 77.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 230.73
ACD/KOC (pH 5.5): 1710.47
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 230.73
ACD/KOC (pH 7.4): 1710.47
Polar Surface Area: 62 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 270.5±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000278  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  23.29
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.335 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-009  atm-m3/mole
   Group Method:   1.73E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.686E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -7.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8234
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4082  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4036  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8999
   Biowin6 (MITI Non-Linear Model):   0.7804
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2017
 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):  0.0371 Pa (0.000278 mm Hg)
  Log Koa (Koawin est  ): 10.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.09E-005 
       Octanol/air (Koa) model:  0.00469 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00291 
       Mackay model           :  0.00643 
       Octanol/air (Koa) model:  0.273 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.7745 E-12 cm3/molecule-sec
      Half-Life =     0.399 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.794 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00467 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  143.5
      Log Koc:  2.157 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.515E-005  L/mol-sec
  Kb Half-Life at pH 8:     398.256  years  
  Kb Half-Life at pH 7:    3982.557  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.763 (BCF = 57.9)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.982E+005  hours   (2.076E+004 days)
    Half-Life from Model Lake : 5.435E+006  hours   (2.265E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       0.0573          9.59         1000       
   Water     18.9            208          1000       
   Soil      80.7            416          1000       
   Sediment  0.333           1.87e+003    0          
     Persistence Time: 452 hr

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