ChemSpider 2D Image | porphyrinogen | C20H20N4

porphyrinogen

  • Molecular FormulaC20H20N4
  • Average mass316.400 Da
  • Monoisotopic mass316.168793 Da
  • ChemSpider ID7827582

More details:






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

21H,23H-Porphine, 5,10,15,20,22,24-hexahydro- [ACD/Index Name]
4396-11-6 [RN]
5,10,15,20,22,24-Hexahydroporphyrin [ACD/IUPAC Name]
5,10,15,20,22,24-Hexahydroporphyrin [German] [ACD/IUPAC Name]
5,10,15,20,22,24-Hexahydroporphyrine [French] [ACD/IUPAC Name]
5,10,20,22,24-Hexahydro-21H,23H-porphine
calix[4]pyrrole
porphyrinogen
5,10,15,20,22,24-hexahydroporphyrin; porphyrinogen

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

CHEBI:26213 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 671.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 95.1±3.0 kJ/mol
Flash Point: 311.3±23.1 °C
Index of Refraction: 1.697
Molar Refractivity: 94.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 209.43
ACD/KOC (pH 5.5): 1595.90
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 209.43
ACD/KOC (pH 7.4): 1595.91
Polar Surface Area: 63 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 63.2±3.0 dyne/cm
Molar Volume: 245.4±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-009  (Modified Grain method)
    Subcooled liquid VP: 9.31E-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):  0.06165
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33541 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-017  atm-m3/mole
   Group Method:   8.10E-020  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.306E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -15.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8156
   Biowin2 (Non-Linear Model)     :   0.6951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2005  (months      )
   Biowin4 (Primary Survey Model) :   3.1171  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3862
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4145
 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):  1.24E-005 Pa (9.31E-008 mm Hg)
  Log Koa (Koawin est  ): 20.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.242 
       Octanol/air (Koa) model:  2.99E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.897 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.7360 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.924 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.881E+006
      Log Koc:  6.897 

 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 = 2.990 (BCF = 977.9)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-020 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.286E+016  hours   (5.357E+014 days)
    Half-Life from Model Lake : 1.403E+017  hours   (5.844E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       4.63e-012       1.26         1000       
   Water     6.9             1.44e+003    1000       
   Soil      79.9            2.88e+003    1000       
   Sediment  13.2            1.3e+004     0          
     Persistence Time: 3.29e+003 hr




                    

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