- Double-bond stereo
2,3,12,13-Tetrahydroporphyrin
C1CC2=NC1=CC3=CC=C(N3)C=C4CCC(=N4)C=C5C=CC(=C2)N5
InChI=1S/C20H18N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-2,7-12,21,24H,3-6H2/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-
BHPNXACHQYJJJS-CEVVSZFKSA-N
CSID:7827701, http://www.chemspider.com/Chemical-Structure.7827701.html (accessed 00:12, Dec 5, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 6.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.91 (Adapted Stein & Brown method) Melting Pt (deg C): 206.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.53E-010 (Modified Grain method) Subcooled liquid VP: 6.22E-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): 0.0319 log Kow used: 6.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.38426 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.765E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.44 (KowWin est) Log Kaw used: -9.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.695 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7517 Biowin2 (Non-Linear Model) : 0.4144 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5288 (weeks-months) Biowin4 (Primary Survey Model) : 3.4374 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0574 Biowin6 (MITI Non-Linear Model): 0.0042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0987 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): 8.29E-006 Pa (6.22E-008 mm Hg) Log Koa (Koawin est ): 15.695 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.362 Octanol/air (Koa) model: 1.22E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.929 Mackay model : 0.967 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 409.0065 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.829 Min Ozone Reaction: OVERALL Ozone Rate Constant = 28.285000 E-17 cm3/molecule-sec Half-Life = 0.041 Days (at 7E11 mol/cm3) Half-Life = 58.343 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.948 (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 = 4.260 (BCF = 1.819e+004) log Kow used: 6.44 (estimated) Volatilization from Water: Henry LC: 1.36E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.633E+007 hours (3.181E+006 days) Half-Life from Model Lake : 8.327E+008 hours (3.47E+007 days) Removal In Wastewater Treatment: Total removal: 93.35 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.57 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 0.000867 0.381 1000 Water 2.34 900 1000 Soil 41.9 1.8e+003 1000 Sediment 55.7 8.1e+003 0 Persistence Time: 3.6e+003 hr
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