ChemSpider 2D Image | porphobilinogen | C10H14N2O4

porphobilinogen

  • Molecular FormulaC10H14N2O4
  • Average mass226.229 Da
  • Monoisotopic mass226.095352 Da
  • ChemSpider ID995

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1H-Pyrrole-3-propanoic acid, 5-(aminomethyl)-4-(carboxymethyl)- [ACD/Index Name]
207-666-3 [EINECS]
2-aminomethylpyrrol-3-acetic acid 4-propionic acid
3-[5-(Aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid [ACD/IUPAC Name]
3-[5-(Aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl]propansäure [German] [ACD/IUPAC Name]
487-90-1 [RN]
5-(Aminomethyl)-4-(carboxymethyl)-1H-pyrrole-3-propanoic acid
5-(aminomethyl)-4-(carboxymethyl)-Pyrrole-3-propionic acid
74KHC72QXK
Acide 3-[5-(aminométhyl)-4-(carboxyméthyl)-1H-pyrrol-3-yl]propanoïque [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C00931 [DBID]
CHEBI:17381 [DBID]
LI7 [DBID]
P1134_SIGMA [DBID]
  • Miscellaneous
    • Chemical Class:

      A dicarboxylic acid that is pyrole bearing aminomethyl, carboxymethyl and 2-carboxyethyl substituents at positions 2, 3 and 4 respectively. ChEBI CHEBI:17381

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

Density: 1.4±0.1 g/cm3
Boiling Point: 478.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 243.2±27.3 °C
Index of Refraction: 1.621
Molar Refractivity: 56.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -1.30
ACD/LogD (pH 5.5): -3.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 116 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 75.6±3.0 dyne/cm
Molar Volume: 159.1±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) =  -4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.64E-011  (Modified Grain method)
    Subcooled liquid VP: 1.24E-007 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):  1e+006
       log Kow used: -4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2509e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Benzyl Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.21E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.870E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.46  (KowWin est)
  Log Kaw used:  -17.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0484
   Biowin2 (Non-Linear Model)     :   0.9660
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3032  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1987  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3253
   Biowin6 (MITI Non-Linear Model):   0.1365
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0666
 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):  1.65E-005 Pa (1.24E-007 mm Hg)
  Log Koa (Koawin est  ): 12.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.181 
       Octanol/air (Koa) model:  2.26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.868 
       Mackay model           :  0.936 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.4371 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.550 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  572.4
      Log Koc:  2.758 

 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: -4.46 (estimated)

 Volatilization from Water:
    Henry LC:  9.21E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.562E+015  hours   (3.984E+014 days)
    Half-Life from Model Lake : 1.043E+017  hours   (4.346E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       5.7e-011        1.1          1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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