ChemSpider 2D Image | (2E)-2-Methoxy-2-butenedioic acid | C5H6O5

(2E)-2-Methoxy-2-butenedioic acid

  • Molecular FormulaC5H6O5
  • Average mass146.098 Da
  • Monoisotopic mass146.021530 Da
  • ChemSpider ID4518006
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-Methoxy-2-butendisäure [German] [ACD/IUPAC Name]
(2E)-2-Methoxy-2-butenedioic acid [ACD/IUPAC Name]
2-Butenedioic acid, 2-methoxy-, (2E)- [ACD/Index Name]
Acide (2E)-2-méthoxy-2-butènedioïque [French] [ACD/IUPAC Name]
Methoxymaleic acid

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

Density: 1.5±0.1 g/cm3
Boiling Point: 326.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 62.6±6.0 kJ/mol
Flash Point: 144.4±20.0 °C
Index of Refraction: 1.511
Molar Refractivity: 30.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.04
ACD/LogD (pH 5.5): -3.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 84 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 100.1±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) =  -0.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000197  (Modified Grain method)
    Subcooled liquid VP: 0.00107 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):  2.068e+005
       log Kow used: -0.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.89E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.831E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.03  (KowWin est)
  Log Kaw used:  -10.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4760
   Biowin2 (Non-Linear Model)     :   0.2299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5968  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3983  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6479
   Biowin6 (MITI Non-Linear Model):   0.6267
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7993
 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):  0.143 Pa (0.00107 mm Hg)
  Log Koa (Koawin est  ): 10.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E-005 
       Octanol/air (Koa) model:  0.00631 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000759 
       Mackay model           :  0.00168 
       Octanol/air (Koa) model:  0.335 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.7084 E-12 cm3/molecule-sec
      Half-Life =     0.681 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.171 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.03 (estimated)

 Volatilization from Water:
    Henry LC:  8.89E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.96E+008  hours   (3.317E+007 days)
    Half-Life from Model Lake : 8.684E+009  hours   (3.618E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.12e-005       10.8         1000       
   Water     34.1            208          1000       
   Soil      65.9            416          1000       
   Sediment  0.0595          1.87e+003    0          
     Persistence Time: 389 hr




                    

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