9-(6-Hydroxy-3,7-dimethyl-1,7-octadien-3-yl)-5-(hydroxymethyl)-2-isopropyl-1-methyl-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-one
CC(C)C1C(=O)NC(Cc2c[nH]c3c2c(ccc3C(C)(CCC(C(=C)C)O)C=C)N1C)CO
InChI=1S/C27H39N3O3/c1-8-27(6,12-11-22(32)16(2)3)20-9-10-21-23-18(14-28-24(20)23)13-19(15-31)29-26(33)25(17(4)5)30(21)7/h8-10,14,17,19,22,25,28,31-32H,1-2,11-13,15H2,3-7H3,(H,29,33)
RLQWNZUFDRUTMZ-UHFFFAOYSA-N
CSID:116288, http://www.chemspider.com/Chemical-Structure.116288.html (accessed 20:28, Mar 23, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 661.97 (Adapted Stein & Brown method) Melting Pt (deg C): 288.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.85E-019 (Modified Grain method) Subcooled liquid VP: 3.21E-016 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): 0.003108 log Kow used: 5.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.752 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.75E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.394E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.33 (KowWin est) Log Kaw used: -16.145 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.475 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7247 Biowin2 (Non-Linear Model) : 0.1330 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9207 (months ) Biowin4 (Primary Survey Model) : 3.1476 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1320 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2237 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): 4.28E-014 Pa (3.21E-016 mm Hg) Log Koa (Koawin est ): 21.475 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.01E+007 Octanol/air (Koa) model: 7.33E+008 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 = 337.9735 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.786 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.375000 E-17 cm3/molecule-sec Half-Life = 0.833 Days (at 7E11 mol/cm3) Half-Life = 20.003 Hrs 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 : 4.577E+004 Log Koc: 4.661 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 = 2.750 (BCF = 563) log Kow used: 5.33 (estimated) Volatilization from Water: Henry LC: 1.75E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.126E+014 hours (2.969E+013 days) Half-Life from Model Lake : 7.773E+015 hours (3.239E+014 days) Removal In Wastewater Treatment: Total removal: 85.72 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.99 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 0.00932 0.732 1000 Water 6.05 1.44e+003 1000 Soil 56.8 2.88e+003 1000 Sediment 37.1 1.3e+004 0 Persistence Time: 2.92e+003 hr
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