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- Double-bond stereo
5,10,15,20-Tetraisopropylporphyrin
CC(/C/1=C\2/N/C(=C(\C3=N/C(=C(\C4=CC=C(N4)/C(=C/5\N=C1C=C5)/C(C)C)/C(C)C)/C=C3)/C(C)C)/C=C2)C
InChI=1S/C32H38N4/c1-17(2)29-21-9-11-23(33-21)30(18(3)4)25-13-15-27(35-25)32(20(7)8)28-16-14-26(36-28)31(19(5)6)24-12-10-22(29)34-24/h9-20,33,36H,1-8H3/b29-21-,29-22-,30-23-,30-25-,31-24-,31-26-,32-27-,32-28-
ZLQIAUGBQGPOCT-LJRGVBPOSA-N
CSID:10491398, http://www.chemspider.com/Chemical-Structure.10491398.html (accessed 19:35, May 18, 2024)
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) = 11.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 596.16 (Adapted Stein & Brown method) Melting Pt (deg C): 257.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.69E-013 (Modified Grain method) Subcooled liquid VP: 9.29E-011 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): 7.652e-008 log Kow used: 11.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.869e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.11E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.214E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 11.84 (KowWin est) Log Kaw used: -7.680 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.520 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6735 Biowin2 (Non-Linear Model) : 0.0642 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1658 (months ) Biowin4 (Primary Survey Model) : 3.2004 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8183 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9921 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-008 Pa (9.29E-011 mm Hg) Log Koa (Koawin est ): 19.520 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 242 Octanol/air (Koa) model: 8.13E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 459.8783 E-12 cm3/molecule-sec Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.746 Min Ozone Reaction: OVERALL Ozone Rate Constant = 94.957497 E-17 cm3/molecule-sec Half-Life = 0.012 Days (at 7E11 mol/cm3) Half-Life = 17.379 Min Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.544E+009 Log Koc: 9.189 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 = 0.500 (BCF = 3.162) log Kow used: 11.84 (estimated) Volatilization from Water: Henry LC: 5.11E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.507E+006 hours (1.045E+005 days) Half-Life from Model Lake : 2.735E+007 hours (1.139E+006 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00194 0.191 1000 Water 1.39 1.44e+003 1000 Soil 29.8 2.88e+003 1000 Sediment 68.8 1.3e+004 0 Persistence Time: 4.69e+003 hr
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