porphyrinogen C20H20N4 structure

C20H20N4 structure
Molecular Formula C20H20N4
Average mass 316.400 Da
Density 1.3±0.1 g/cm3
Boiling Point 671.5±50.0 °C at 760 mmHg
Flash Point 311.3±23.1 °C
Molar Refractivity 94.5±0.3 cm3
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 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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