Try beta.chemspider
- Double-bond stereo
2,7,12,17-Tetraethyl-3,8,13,18,21-pentamethylporphyrin
CCc\1c(/c/2c/c3n/c(c\c4c(c(c(n4C)/cc/5\nc(/cc1\[nH]2)C(=C5CC)C)C)CC)/C(=C3CC)C)C
InChI=1S/C33H40N4/c1-10-22-18(5)26-14-30-23(11-2)20(7)28(36-30)16-33-25(13-4)21(8)32(37(33)9)17-31-24(12-3)19(6)27(35-31)15-29(22)34-26/h14-17,34H,10-13H2,1-9H3/b26-14-,27-15-,28-16-,29-15-,30-14-,31-17-,32-17-,33-16-
ZYZBMNPCXOTZLA-MUVLONCBSA-N
CSID:551606, http://www.chemspider.com/Chemical-Structure.551606.html (accessed 19:27, May 16, 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) = 12.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 612.62 (Adapted Stein & Brown method) Melting Pt (deg C): 265.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.02E-014 (Modified Grain method) Subcooled liquid VP: 3.45E-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-009 log Kow used: 12.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5739e-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 : 8.34E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.795E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 12.90 (KowWin est) Log Kaw used: -6.467 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.367 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7761 Biowin2 (Non-Linear Model) : 0.1514 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9851 (months ) Biowin4 (Primary Survey Model) : 3.0431 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5583 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3329 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): 4.6E-009 Pa (3.45E-011 mm Hg) Log Koa (Koawin est ): 19.367 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 652 Octanol/air (Koa) model: 5.71E+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 = 744.9628 E-12 cm3/molecule-sec Half-Life = 0.014 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.338 Min Ozone Reaction: OVERALL Ozone Rate Constant = 855.737488 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.928 Min Reaction With Nitrate Radicals May Be Important! 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 : 6.345E+009 Log Koc: 9.802 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: 12.90 (estimated) Volatilization from Water: Henry LC: 8.34E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.558E+005 hours (6493 days) Half-Life from Model Lake : 1.7E+006 hours (7.084E+004 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 0.000302 0.0294 1000 Water 1.39 1.44e+003 1000 Soil 29.6 2.88e+003 1000 Sediment 69 1.3e+004 0 Persistence Time: 4.68e+003 hr
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