ChemSpider 2D Image | Porphine | C20H14N4

Porphine

  • Molecular FormulaC20H14N4
  • Average mass310.352 Da
  • Monoisotopic mass310.121857 Da
  • ChemSpider ID10447586
  • Double-bond stereo - Double-bond stereo


More details:






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

101-60-0 [RN]
202-958-7 [EINECS]
21,22,23,24-Tetraazapentacyclo[16.2.1.1<3,6>.1<8,11>.1<13,16>]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene
21,22,23,24-tetraazapentacyclo[16.2.1.1³,?.1?,¹¹.1¹³,¹?]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
21H,23H-Porphine [ACD/Index Name]
604BGD9J5B
Porphine [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Porphyrin [ACD/IUPAC Name] [Wiki]
Porphyrin [German] [ACD/IUPAC Name]
Porphyrine [French] [ACD/IUPAC Name]
More...

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

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 804.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 112.9±3.0 kJ/mol
    Flash Point: 377.5±25.8 °C
    Index of Refraction: 1.720
    Molar Refractivity: 90.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.63
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 57 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 74.7±3.0 dyne/cm
    Molar Volume: 229.3±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) =  6.70
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  488.96  (Adapted Stein & Brown method)
        Melting Pt (deg C):  207.44  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.07E-010  (Modified Grain method)
        Subcooled liquid VP: 5.22E-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):  0.02044
           log Kow used: 6.70 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.27794 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.98E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.213E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.70  (KowWin est)
      Log Kaw used:  -9.545  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.245
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7536
       Biowin2 (Non-Linear Model)     :   0.4284
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5378  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4432  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0996
       Biowin6 (MITI Non-Linear Model):   0.0020
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0873
     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):  6.96E-006 Pa (5.22E-008 mm Hg)
      Log Koa (Koawin est  ): 16.245
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.431 
           Octanol/air (Koa) model:  4.32E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.94 
           Mackay model           :  0.972 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 375.2190 E-12 cm3/molecule-sec
          Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    20.524 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    20.424999 E-17 cm3/molecule-sec
          Half-Life =     0.056 Days (at 7E11 mol/cm3)
          Half-Life =      1.347 Hrs
       Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4.448E+006
          Log Koc:  6.648 
    
     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 = 4.456 (BCF = 2.855e+004)
           log Kow used: 6.70 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.98E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.478E+008  hours   (6.157E+006 days)
        Half-Life from Model Lake : 1.612E+009  hours   (6.717E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              93.66  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    92.88  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       0.000547        0.454        1000       
       Water     2.01            900          1000       
       Soil      41.2            1.8e+003     1000       
       Sediment  56.8            8.1e+003     0          
         Persistence Time: 3.81e+003 hr
    
    
    
    
                        

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