Try beta.chemspider
- Double-bond stereo
4-[(E)-{[(8-Cyclohexyl-1,2,3a,4,5,6-hexahydro-3H-pyrazino[3,2,1-jk]carbazol-3-ium-3-yl)acetyl]hydrazono}methyl]phenolate
[O-]c1ccc(cc1)/C=N/NC(=O)C[NH+]4C6c3c(c2cc(ccc2n3CC4)C5CCCCC5)CCC6
InChI=1S/C29H34N4O2/c34-23-12-9-20(10-13-23)18-30-31-28(35)19-32-15-16-33-26-14-11-22(21-5-2-1-3-6-21)17-25(26)24-7-4-8-27(32)29(24)33/h9-14,17-18,21,27,34H,1-8,15-16,19H2,(H,31,35)/b30-18+
MSNZRLIJCGQZSO-UXHLAJHPSA-N
CSID:7916708, http://www.chemspider.com/Chemical-Structure.7916708.html (accessed 21:37, Jul 1, 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) = 5.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 681.26 (Adapted Stein & Brown method) Melting Pt (deg C): 297.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.52E-017 (Modified Grain method) Subcooled liquid VP: 2.73E-014 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): 0.05987 log Kow used: 5.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5231 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.34E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.606E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.67 (KowWin est) Log Kaw used: -16.661 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.331 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5434 Biowin2 (Non-Linear Model) : 0.0212 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8110 (months ) Biowin4 (Primary Survey Model) : 2.7834 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5090 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0172 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): 3.64E-012 Pa (2.73E-014 mm Hg) Log Koa (Koawin est ): 22.331 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.24E+005 Octanol/air (Koa) model: 5.26E+009 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 = 368.1995 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.916 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 3.707E+008 Log Koc: 8.569 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 = 3.669 (BCF = 4664) log Kow used: 5.67 (estimated) Volatilization from Water: Henry LC: 5.34E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.379E+015 hours (9.911E+013 days) Half-Life from Model Lake : 2.595E+016 hours (1.081E+015 days) Removal In Wastewater Treatment: Total removal: 90.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.33 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 0.000113 0.697 1000 Water 3.4 1.44e+003 1000 Soil 56.8 2.88e+003 1000 Sediment 39.8 1.3e+004 0 Persistence Time: 4.6e+003 hr
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