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ChemSpider 2D Image | N-Maleoyl-GABA | C8H9NO4

N-Maleoyl-GABA

  • Molecular FormulaC8H9NO4
  • Average mass183.161 Da
  • Monoisotopic mass183.053162 Da
  • ChemSpider ID2649137

More details:

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

1H-Pyrrole-1-butanoic acid, 2,5-dihydro-2,5-dioxo- [ACD/Index Name]
4-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)butanoic acid [ACD/IUPAC Name]
4-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)butansäure [German] [ACD/IUPAC Name]
4-(2,5-Dioxo-2,5-dihydro-pyrrol-1-yl)-butyric acid
4-Maleimidobutanoic acid
4-MALEIMIDOBUTYRIC ACID
57078-98-5 [RN]
Acide 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)butanoïque [French] [ACD/IUPAC Name]
MFCD00043139 [MDL number]
N-(3-Carboxypropyl)maleimide
More...

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

1455876 [DBID]
63174_FLUKA [DBID]
CCRIS 4693 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 400.1±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 71.4±6.0 kJ/mol
Flash Point: 195.8±24.0 °C
Index of Refraction: 1.553
Molar Refractivity: 42.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.40
ACD/LogD (pH 5.5): -0.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.38
ACD/LogD (pH 7.4): -2.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 61.3±3.0 dyne/cm
Molar Volume: 131.3±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) =  0.32
    Log Kow (Exper. database match) =  0.40
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.37E-008  (Modified Grain method)
    Subcooled liquid VP: 2.67E-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):  2.42e+004
       log Kow used: 0.40 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7867e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.340E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.40  (exp database)
  Log Kaw used:  -11.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7330
   Biowin2 (Non-Linear Model)     :   0.7409
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1590  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9690  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5090
   Biowin6 (MITI Non-Linear Model):   0.4300
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9538
 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):  0.000356 Pa (2.67E-006 mm Hg)
  Log Koa (Koawin est  ): 11.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00843 
       Octanol/air (Koa) model:  0.0828 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.233 
       Mackay model           :  0.403 
       Octanol/air (Koa) model:  0.869 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.7608 E-12 cm3/molecule-sec
      Half-Life =     0.432 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.184 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): 0.318 (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: 0.40 (expkow database)

 Volatilization from Water:
    Henry LC:  1.82E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.354E+009  hours   (1.814E+008 days)
    Half-Life from Model Lake :  4.75E+010  hours   (1.979E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       5.91e-006       9.73         1000       
   Water     37.7            360          1000       
   Soil      62.2            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 588 hr

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