ChemSpider 2D Image | Hematinic acid | C8H9NO4

Hematinic acid

  • Molecular FormulaC8H9NO4
  • Average mass183.161 Da
  • Monoisotopic mass183.053162 Da
  • ChemSpider ID61407

More details:

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

1H-Pyrrole-3-propanoic acid, 2,5-dihydro-4-methyl-2,5-dioxo- [ACD/Index Name]
3-(4-Methyl-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl)propanoic acid [ACD/IUPAC Name]
3-(4-Methyl-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl)propansäure [German] [ACD/IUPAC Name]
487-65-0 [RN]
Acide 3-(4-méthyl-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl)propanoïque [French] [ACD/IUPAC Name]
Hematinic acid
2,5-Dihydro-4-methyl-2,5-dioxo-1H-pyrrole-3-propanoic acid
3-(2,5-diketo-4-methyl-3-pyrrolin-3-yl)propionic acid
3-(4-methyl-2,5-dioxo-3-pyrrolyl)propanoic acid
3-(4-methyl-2,5-dioxopyrrol-3-yl)propanoic acid
More...

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

9R39KK1D4Y [DBID]
UNII:9R39KK1D4Y [DBID]
UNII-9R39KK1D4Y [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 411.5±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 72.9±6.0 kJ/mol
Flash Point: 202.7±24.0 °C
Index of Refraction: 1.529
Molar Refractivity: 41.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.51
ACD/LogD (pH 5.5): -0.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.16
ACD/LogD (pH 7.4): -2.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 83 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 135.7±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) =  0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.62E-010  (Modified Grain method)
    Subcooled liquid VP: 7.61E-008 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):  1.301e+004
       log Kow used: 0.72 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4e+004 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  40000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.782E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.72  (KowWin est)
  Log Kaw used:  -11.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.921
      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)    :   0.4476
   Biowin6 (MITI Non-Linear Model):   0.3210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9953
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.01E-005 Pa (7.61E-008 mm Hg)
  Log Koa (Koawin est  ): 11.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.296 
       Octanol/air (Koa) model:  0.205 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.914 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  0.942 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.6414 E-12 cm3/molecule-sec
      Half-Life =     0.494 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.931 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.937 (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: 0.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.145E+009  hours   (2.144E+008 days)
    Half-Life from Model Lake : 5.613E+010  hours   (2.339E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       5.9e-005        2.83         1000       
   Water     36.5            360          1000       
   Soil      63.5            720          1000       
   Sediment  0.07            3.24e+003    0          
     Persistence Time: 596 hr

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