Found 172 results

Search term: MF = 'C_{23}H_{26}O_{8}'
ChemSpider 2D Image | Ethyl 4-(1,3-benzodioxol-5-yl)-4-oxo-2-(3,4,5-trimethoxybenzyl)butanoate | C23H26O8

Ethyl 4-(1,3-benzodioxol-5-yl)-4-oxo-2-(3,4,5-trimethoxybenzyl)butanoate

  • Molecular FormulaC23H26O8
  • Average mass430.448 Da
  • Monoisotopic mass430.162781 Da
  • ChemSpider ID205215

More details:

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

1,3-Benzodioxole-5-butanoic acid, γ-oxo-α-[(3,4,5-trimethoxyphenyl)methyl]-, ethyl ester [ACD/Index Name]
4-(1,3-Benzodioxol-5-yl)-4-oxo-2-(3,4,5-triméthoxybenzyl)butanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-(1,3-benzodioxol-5-yl)-4-oxo-2-(3,4,5-trimethoxybenzyl)butanoate [ACD/IUPAC Name]
Ethyl-4-(1,3-benzodioxol-5-yl)-4-oxo-2-(3,4,5-trimethoxybenzyl)butanoat [German] [ACD/IUPAC Name]
6936-09-0 [RN]
81098-23-9 [RN]
Ethyl 4-(benzo[d][1,3]dioxol-5-yl)-4-oxo-2-(3,4,5-trimethoxybenzyl)butanoate

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

NSC36380 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 595.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.7±3.0 kJ/mol
Flash Point: 257.2±30.2 °C
Index of Refraction: 1.550
Molar Refractivity: 111.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 139.80
ACD/KOC (pH 5.5): 1195.01
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 139.80
ACD/KOC (pH 7.4): 1195.01
Polar Surface Area: 90 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 351.2±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-010  (Modified Grain method)
    Subcooled liquid VP: 1.86E-008 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):  31.42
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5564 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.119E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -11.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.053
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4793
   Biowin2 (Non-Linear Model)     :   0.7283
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0991  (months      )
   Biowin4 (Primary Survey Model) :   3.5768  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5305
   Biowin6 (MITI Non-Linear Model):   0.1689
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4498
 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):  2.48E-006 Pa (1.86E-008 mm Hg)
  Log Koa (Koawin est  ): 14.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21 
       Octanol/air (Koa) model:  27.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 469.0939 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.417 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  102.3
      Log Koc:  2.010 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.371E-002  L/mol-sec
  Kb Half-Life at pH 8:     183.520  days   
  Kb Half-Life at pH 7:       5.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.922 (BCF = 8.356)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.354E+010  hours   (1.814E+009 days)
    Half-Life from Model Lake :  4.75E+011  hours   (1.979E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       1.3e-005        0.496        1000       
   Water     20.9            1.44e+003    1000       
   Soil      79              2.88e+003    1000       
   Sediment  0.0949          1.3e+004     0          
     Persistence Time: 2e+003 hr

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