ChemSpider 2D Image | Ethyl 2-[1,3-benzodioxol-5-yl(hydroxy)(3,4,5-trimethoxyphenyl)methyl]butanoate | C23H28O8

Ethyl 2-[1,3-benzodioxol-5-yl(hydroxy)(3,4,5-trimethoxyphenyl)methyl]butanoate

  • Molecular FormulaC23H28O8
  • Average mass432.464 Da
  • Monoisotopic mass432.178406 Da
  • ChemSpider ID211823

More details:






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

1,3-Benzodioxole-5-propanoic acid, α-ethyl-β-hydroxy-β-(3,4,5-trimethoxyphenyl)-, ethyl ester [ACD/Index Name]
2-[1,3-Benzodioxol-5-yl(hydroxy)(3,4,5-triméthoxyphényl)méthyl]butanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-[1,3-benzodioxol-5-yl(hydroxy)(3,4,5-trimethoxyphenyl)methyl]butanoate [ACD/IUPAC Name]
Ethyl-2-[1,3-benzodioxol-5-yl(hydroxy)(3,4,5-trimethoxyphenyl)methyl]butanoat [German] [ACD/IUPAC Name]
6327-58-8 [RN]
70891-44-0 [RN]
Ethyl 2-(benzo[d][1,3]dioxol-5-yl(hydroxy)(3,4,5-trimethoxyphenyl)methyl)butanoate

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

NSC50874 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 575.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.6±3.0 kJ/mol
Flash Point: 193.5±23.6 °C
Index of Refraction: 1.549
Molar Refractivity: 112.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 124.02
ACD/KOC (pH 5.5): 1096.79
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 124.02
ACD/KOC (pH 7.4): 1096.78
Polar Surface Area: 93 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 353.3±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-012  (Modified Grain method)
    Subcooled liquid VP: 1.17E-010 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):  68.62
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.674 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.01E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.956E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -12.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2329
   Biowin2 (Non-Linear Model)     :   0.2911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9798  (months      )
   Biowin4 (Primary Survey Model) :   3.5112  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5305
   Biowin6 (MITI Non-Linear Model):   0.1255
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3499
 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):  1.56E-008 Pa (1.17E-010 mm Hg)
  Log Koa (Koawin est  ): 14.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  192 
       Octanol/air (Koa) model:  234 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 482.1931 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.971 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.7
      Log Koc:  1.705 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.249E-005  L/mol-sec
  Kb Half-Life at pH 8:     675.915  years  
  Kb Half-Life at pH 7:    6759.149  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.065 (BCF = 11.6)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  5.01E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.43E+011  hours   (1.013E+010 days)
    Half-Life from Model Lake : 2.651E+012  hours   (1.105E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       0.000333        0.484        1000       
   Water     17.7            1.44e+003    1000       
   Soil      82.2            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 2.15e+003 hr




                    

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