ChemSpider 2D Image | MFCD00026867 | C24H34O10

MFCD00026867

  • Molecular FormulaC24H34O10
  • Average mass482.521 Da
  • Monoisotopic mass482.215210 Da
  • ChemSpider ID321204

More details:

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

1,4-Benzenedipropanoic acid, α,α'-bis(ethoxycarbonyl)-2,5-dimethoxy-, diethyl ester [ACD/Index Name]
13949-89-8 [RN]
2,2'-[(2,5-Diméthoxy-1,4-phénylène)diméthylène]dimalonate de tétraéthyle [French] [ACD/IUPAC Name]
Diethyl 2-(4-(3-ethoxy-2-(ethoxycarbonyl)-3-oxopropyl)-2,5-dimethoxybenzyl)malonate
MFCD00026867
TETRAETHYL 2,2'-(2,5-DIMETHOXY-1,4-PHENYLENEDIMETHYLENE)DIMALONATE
Tetraethyl 2,2'-[(2,5-dimethoxy-1,4-phenylene)bis(methylene)]dimalonate [ACD/IUPAC Name]
Tetraethyl-2,2'-[(2,5-dimethoxy-1,4-phenylen)dimethylen]dimalonat [German] [ACD/IUPAC Name]
2-(4-(2,2-BIS-ETHOXYCARBONYL-ET)-2,5-DIMETHOXY-BZL)-MALONIC ACID DIETHYL ESTER
Tetraethyl 2,2'-((2,5-dimethoxy-1,4-phenylene)bis(methylene))dimalonate

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

AIDS132018 [DBID]
AIDS-132018 [DBID]
NCI60_007735 [DBID]
NSC625157 [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: 543.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 229.6±28.8 °C
Index of Refraction: 1.495
Molar Refractivity: 121.3±0.3 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 247.33
ACD/KOC (pH 5.5): 1797.68
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 247.32
ACD/KOC (pH 7.4): 1797.63
Polar Surface Area: 124 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 415.8±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.6E-010  (Modified Grain method)
    Subcooled liquid VP: 4.03E-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):  0.2345
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39206 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.058E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -12.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5877
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4277  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0846  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0458
   Biowin6 (MITI Non-Linear Model):   0.9341
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7399
 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):  5.37E-006 Pa (4.03E-008 mm Hg)
  Log Koa (Koawin est  ): 16.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.558 
       Octanol/air (Koa) model:  2.41E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.3741 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.905 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.339E+005
      Log Koc:  5.369 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.748E-001  L/mol-sec
  Kb Half-Life at pH 8:      45.880  days   
  Kb Half-Life at pH 7:       1.256  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.543 (BCF = 349)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.183E+011  hours   (1.326E+010 days)
    Half-Life from Model Lake : 3.473E+012  hours   (1.447E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       8.29e-007       3.81         1000       
   Water     10.6            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  4.09            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

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