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Search term: MF = 'C_{23}H_{26}O_{5}'
ChemSpider 2D Image | Dibenzyl 4-acetylheptanedioate | C23H26O5

Dibenzyl 4-acetylheptanedioate

  • Molecular FormulaC23H26O5
  • Average mass382.449 Da
  • Monoisotopic mass382.178009 Da
  • ChemSpider ID207916

More details:

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

4-Acétylheptanedioate de dibenzyle [French] [ACD/IUPAC Name]
Dibenzyl 4-acetylheptanedioate [ACD/IUPAC Name]
Dibenzyl-4-acetylheptandioat [German] [ACD/IUPAC Name]
Heptanedioic acid, 4-acetyl-, bis(phenylmethyl) ester [ACD/Index Name]
6302-51-8 [RN]
69638-12-6 [RN]

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

NSC42224 [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: 515.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 222.5±28.8 °C
Index of Refraction: 1.541
Molar Refractivity: 105.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 607.44
ACD/KOC (pH 5.5): 3420.07
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 607.44
ACD/KOC (pH 7.4): 3420.07
Polar Surface Area: 70 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 336.0±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.98E-008  (Modified Grain method)
    Subcooled liquid VP: 5.05E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.117
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33847 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.69E-012  atm-m3/mole
   Group Method:   6.14E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.244E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -9.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.783
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1768
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6559  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7414  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4977
   Biowin6 (MITI Non-Linear Model):   0.4502
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1138
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.73E-005 Pa (5.05E-007 mm Hg)
  Log Koa (Koawin est  ): 13.783
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0446 
       Octanol/air (Koa) model:  14.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.617 
       Mackay model           :  0.781 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.6553 E-12 cm3/molecule-sec
      Half-Life =     0.434 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.206 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.699 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9083
      Log Koc:  3.958 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.197E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.114  days   
  Kb Half-Life at pH 7:     191.140  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.498 (BCF = 314.5)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.865E+011  hours   (7.77E+009 days)
    Half-Life from Model Lake : 2.034E+012  hours   (8.476E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       1.24e-007       10.4         1000       
   Water     10.7            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  3.59            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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