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ChemSpider 2D Image | 1-(methacryloyloxymethyl)ethyl hydrogen maleate | C11H14O6

1-(methacryloyloxymethyl)ethyl hydrogen maleate

  • Molecular FormulaC11H14O6
  • Average mass242.225 Da
  • Monoisotopic mass242.079041 Da
  • ChemSpider ID4941172
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-4-{[1-(Methacryloyloxy)-2-propanyl]oxy}-4-oxo-2-butenoic acid [ACD/IUPAC Name]
(2Z)-4-{[1-(Methacryloyloxy)-2-propanyl]oxy}-4-oxo-2-butensäure [German] [ACD/IUPAC Name]
(2Z)-4-{[1-(Methacryloyloxy)propan-2-yl]oxy}-4-oxobut-2-enoic acid
1-(methacryloyloxymethyl)ethyl hydrogen maleate
245-219-4 [EINECS]
2-Butenedioic acid, mono[1-methyl-2-[(2-methyl-1-oxo-2-propen-1-yl)oxy]ethyl] ester, (2Z)- [ACD/Index Name]
Acide (2Z)-4-{[1-(méthacryloyloxy)-2-propanyl]oxy}-4-oxo-2-buténoïque [French] [ACD/IUPAC Name]
(1-Methyl-2-((2-methyl-1-oxoallyl)oxy)ethyl) hydrogen maleate
(2Z)-4-({1-[(2-METHYLPROP-2-ENOYL)OXY]PROPAN-2-YL}OXY)-4-OXOBUT-2-ENOIC ACID
[1-methyl-2-[(2-methyl-1-oxoallyl)oxy]ethyl] hydrogen maleate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 378.9±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 68.8±6.0 kJ/mol
Flash Point: 142.9±15.8 °C
Index of Refraction: 1.487
Molar Refractivity: 57.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): -1.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 90 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 200.6±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000396  (Modified Grain method)
    Subcooled liquid VP: 0.000435 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):  734.7
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9307.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-012  atm-m3/mole
   Group Method:   9.96E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.718E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -10.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0533
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3089  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3417  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8845
   Biowin6 (MITI Non-Linear Model):   0.8852
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7735
 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):  0.058 Pa (0.000435 mm Hg)
  Log Koa (Koawin est  ): 12.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.17E-005 
       Octanol/air (Koa) model:  0.762 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00186 
       Mackay model           :  0.00412 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.3783 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  32.3093 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.090 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.973 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.225000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    22.452 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    20.955 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00299 (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]:
  Total Kb for pH > 8 at 25 deg C :  1.619E-001  L/mol-sec
  Kb Half-Life at pH 8:      49.540  days   
  Kb Half-Life at pH 7:       1.356  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.149E+009  hours   (3.812E+008 days)
    Half-Life from Model Lake : 9.981E+010  hours   (4.159E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       3.02e-006       6            1000       
   Water     20.9            208          1000       
   Soil      79              416          1000       
   Sediment  0.0917          1.87e+003    0          
     Persistence Time: 450 hr




                    

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