ChemSpider 2D Image | 3-Maleimidopropanoic acid | C7H7NO4

3-Maleimidopropanoic acid

  • Molecular FormulaC7H7NO4
  • Average mass169.135 Da
  • Monoisotopic mass169.037506 Da
  • ChemSpider ID498738

More details:

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

3-Maleimidopropanoic acid
1H-Pyrrole-1-propanoic acid, 2,5-dihydro-2,5-dioxo- [ACD/Index Name]
3-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanoic acid [ACD/IUPAC Name]
3-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)propansäure [German] [ACD/IUPAC Name]
3-Maleimidopropionic acid
7423-55-4 [RN]
Acide 3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanoïque [French] [ACD/IUPAC Name]
BMPA
MFCD00043030 [MDL number]
N-(2-Carboxyethyl)maleimide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

394815_ALDRICH [DBID]
63285_FLUKA [DBID]
CCRIS 4693 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 382.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 69.3±6.0 kJ/mol
Flash Point: 185.1±23.2 °C
Index of Refraction: 1.565
Molar Refractivity: 37.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.04
ACD/LogD (pH 5.5): -1.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.33
ACD/LogD (pH 7.4): -2.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 66.1±3.0 dyne/cm
Molar Volume: 114.8±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) =  -0.17
    Log Kow (Exper. database match) =  0.04
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.89E-007  (Modified Grain method)
    MP  (exp database):  103-106 deg C
    Subcooled liquid VP: 5.13E-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):  5.738e+004
       log Kow used: 0.04 (expkow database)
       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:
       Imides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.448E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.04  (exp database)
  Log Kaw used:  -11.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7397
   Biowin2 (Non-Linear Model)     :   0.7773
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1900  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9893  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5013
   Biowin6 (MITI Non-Linear Model):   0.4240
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9278
 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):  0.000684 Pa (5.13E-006 mm Hg)
  Log Koa (Koawin est  ): 11.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00439 
       Octanol/air (Koa) model:  0.0481 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.137 
       Mackay model           :  0.26 
       Octanol/air (Koa) model:  0.794 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.3478 E-12 cm3/molecule-sec
      Half-Life =     0.458 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.497 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.198 (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: 0.04 (expkow database)

 Volatilization from Water:
    Henry LC:  1.37E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.558E+009  hours   (2.316E+008 days)
    Half-Life from Model Lake : 6.063E+010  hours   (2.526E+009 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       3.33e-006       10.3         1000       
   Water     38.4            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 583 hr

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