ChemSpider 2D Image | Dihydroporphine | C20H16N4

Dihydroporphine

  • Molecular FormulaC20H16N4
  • Average mass312.368 Da
  • Monoisotopic mass312.137512 Da
  • ChemSpider ID58616

  • Double-bond stereo - Double-bond stereo

More details:

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

2,3-Dihydroporphyrin [ACD/IUPAC Name]
2,3-Dihydroporphyrin [German] [ACD/IUPAC Name]
2,3-Dihydroporphyrine [French] [ACD/IUPAC Name]
21H,23H-Porphine, 7,8-dihydro- [ACD/Index Name]
2683-84-3 [RN]
4-26-00-01892 [Beilstein]
7,8-Dihydro-21H,23H-porphine
Dihydroporphine
17,18-dihydroporphyrin
2,3-dihydro-21H,23H-porphine

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

CHEBI:36303 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 758.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 106.6±3.0 kJ/mol
Flash Point: 355.1±24.5 °C
Index of Refraction: 1.698
Molar Refractivity: 91.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.42
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: 36.1±0.5 10-24cm3
Surface Tension: 70.0±3.0 dyne/cm
Molar Volume: 236.0±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) =  6.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.77E-010  (Modified Grain method)
    Subcooled liquid VP: 5.7E-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):  0.05003
       log Kow used: 6.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32681 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.74E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.562E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.23  (KowWin est)
  Log Kaw used:  -9.400  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7527
   Biowin2 (Non-Linear Model)     :   0.4214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5333  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4403  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0785
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0057
 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):  7.6E-006 Pa (5.7E-008 mm Hg)
  Log Koa (Koawin est  ): 15.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.395 
       Octanol/air (Koa) model:  1.05E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.934 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 469.2269 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.412 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    24.355000 E-17 cm3/molecule-sec
      Half-Life =     0.047 Days (at 7E11 mol/cm3)
      Half-Life =      1.129 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.952 (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 = 4.094 (BCF = 1.243e+004)
       log Kow used: 6.23 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.062E+008  hours   (4.427E+006 days)
    Half-Life from Model Lake : 1.159E+009  hours   (4.829E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.92  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.15  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       0.000726        0.368        1000       
   Water     2.72            900          1000       
   Soil      44.1            1.8e+003     1000       
   Sediment  53.1            8.1e+003     0          
     Persistence Time: 3.47e+003 hr

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