- 2 of 2 defined stereocentres
(4S,5aR)-5-Ethyl-2-methyl-4-propyl-4,5,5a,6-tetrahydrodibenzo[cd,f]indole-9,10-diol
CCC[C@H]1c2cc(cc-3c2[C@H](N1CC)Cc4c3c(c(cc4)O)O)C
InChI=1S/C21H25NO2/c1-4-6-16-14-9-12(3)10-15-19-13(7-8-18(23)21(19)24)11-17(20(14)15)22(16)5-2/h7-10,16-17,23-24H,4-6,11H2,1-3H3/t16-,17+/m0/s1
VSBNMIPKPNHSHQ-DLBZAZTESA-N
CSID:128738, http://www.chemspider.com/Chemical-Structure.128738.html (accessed 14:37, Mar 28, 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.01 (Adapted Stein & Brown method) Melting Pt (deg C): 207.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-012 (Modified Grain method) Subcooled liquid VP: 1.34E-010 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): 3.057 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.055135 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.82E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.172E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -8.443 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.503 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7604 Biowin2 (Non-Linear Model) : 0.2701 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4747 (weeks-months) Biowin4 (Primary Survey Model) : 3.2835 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2069 Biowin6 (MITI Non-Linear Model): 0.0497 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8179 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): 1.79E-008 Pa (1.34E-010 mm Hg) Log Koa (Koawin est ): 12.503 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 168 Octanol/air (Koa) model: 0.782 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.984 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 414.8396 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.564 Min Ozone Reaction: OVERALL Ozone Rate Constant = 758.335022 E-17 cm3/molecule-sec Half-Life = 0.002 Days (at 7E11 mol/cm3) Half-Life = 2.176 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 : 685.4 Log Koc: 2.836 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 = 2.425 (BCF = 266.1) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 8.82E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.194E+007 hours (4.974E+005 days) Half-Life from Model Lake : 1.302E+008 hours (5.427E+006 days) Removal In Wastewater Treatment: Total removal: 32.88 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.54 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 0.0015 0.0343 1000 Water 17 900 1000 Soil 78.4 1.8e+003 1000 Sediment 4.61 8.1e+003 0 Persistence Time: 1.1e+003 hr
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