ChemSpider 2D Image | 2-(1,3-Diethoxy-1,3-dioxo-2-propanyl)-4-ethoxy-3-(ethoxycarbonyl)-4-oxobutanoic acid | C16H24O10

2-(1,3-Diethoxy-1,3-dioxo-2-propanyl)-4-ethoxy-3-(ethoxycarbonyl)-4-oxobutanoic acid

  • Molecular FormulaC16H24O10
  • Average mass376.356 Da
  • Monoisotopic mass376.136932 Da
  • ChemSpider ID198828

More details:

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

1,1,2,3,3-Propanepentacarboxylic acid, 1,1,3,3-tetraethyl ester [ACD/Index Name]
2-(1,3-Diethoxy-1,3-dioxo-2-propanyl)-4-ethoxy-3-(ethoxycarbonyl)-4-oxobutanoic acid [ACD/IUPAC Name]
2-(1,3-Diethoxy-1,3-dioxo-2-propanyl)-4-ethoxy-3-(ethoxycarbonyl)-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 2-(1,3-diéthoxy-1,3-dioxo-2-propanyl)-4-éthoxy-3-(éthoxycarbonyl)-4-oxobutanoïque [French] [ACD/IUPAC Name]
10304-81-1 [RN]
2-(1,3-DIETHOXY-1,3-DIOXOPROPAN-2-YL)-4-ETHOXY-3-(ETHOXYCARBONYL)-4-OXOBUTANOIC ACID
5457-03-4 [RN]

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

NSC21387 [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: 475.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 81.0±6.0 kJ/mol
Flash Point: 162.4±22.2 °C
Index of Refraction: 1.472
Molar Refractivity: 84.7±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 3.63
ACD/LogD (pH 5.5): -0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.08
ACD/LogD (pH 7.4): -1.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 143 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 302.3±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) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-007  (Modified Grain method)
    Subcooled liquid VP: 1.95E-006 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):  1562
       log Kow used: 0.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19493 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.63E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.900E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -14.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3378
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2929  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.6061  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1959
   Biowin6 (MITI Non-Linear Model):   0.9833
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9984
 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):  0.00026 Pa (1.95E-006 mm Hg)
  Log Koa (Koawin est  ): 15.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0115 
       Octanol/air (Koa) model:  596 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.294 
       Mackay model           :  0.48 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8266 E-12 cm3/molecule-sec
      Half-Life =     1.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.062 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.387 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  592.4
      Log Koc:  2.773 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.300E-004  L/mol-sec
  Kb Half-Life at pH 8:     168.979  years  
  Kb Half-Life at pH 7:    1689.787  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  9.63E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.179E+013  hours   (4.914E+011 days)
    Half-Life from Model Lake : 1.287E+014  hours   (5.361E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       4.9e-009        26.1         1000       
   Water     31.2            208          1000       
   Soil      68.7            416          1000       
   Sediment  0.0586          1.87e+003    0          
     Persistence Time: 401 hr

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