Try beta.chemspider
- 2 of 2 defined stereocentres
(6aR,12bS)-5,6,6a,7,8,12b-Hexahydrobenzo[a]phenanthridine-2,10,11-triol
C1CC2=CC(=C(C=C2[C@@H]3[C@@H]1NCC4=C3C=C(C=C4)O)O)O
InChI=1S/C17H17NO3/c19-11-3-1-10-8-18-14-4-2-9-5-15(20)16(21)7-13(9)17(14)12(10)6-11/h1,3,5-7,14,17-21H,2,4,8H2/t14-,17-/m1/s1
CHIBSDMOHJPZGC-RHSMWYFYSA-N
CSID:8531909, http://www.chemspider.com/Chemical-Structure.8531909.html (accessed 09:53, Apr 24, 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) = 2.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.43 (Adapted Stein & Brown method) Melting Pt (deg C): 197.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.92E-011 (Modified Grain method) Subcooled liquid VP: 5.18E-009 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): 8519 log Kow used: 2.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 896.15 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.84E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.466E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.16 (KowWin est) Log Kaw used: -17.804 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.964 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2233 Biowin2 (Non-Linear Model) : 0.9816 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6169 (weeks-months) Biowin4 (Primary Survey Model) : 3.4643 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0473 Biowin6 (MITI Non-Linear Model): 0.0229 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4873 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): 6.91E-007 Pa (5.18E-009 mm Hg) Log Koa (Koawin est ): 19.964 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.34 Octanol/air (Koa) model: 2.26E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 269.2854 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.598 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.779E+005 Log Koc: 5.762 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 = 0.962 (BCF = 9.162) log Kow used: 2.16 (estimated) Volatilization from Water: Henry LC: 3.84E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.566E+016 hours (1.069E+015 days) Half-Life from Model Lake : 2.8E+017 hours (1.167E+016 days) Removal In Wastewater Treatment: Total removal: 2.42 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.32 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 7.86e-011 0.953 1000 Water 20.3 900 1000 Soil 79.6 1.8e+003 1000 Sediment 0.0963 8.1e+003 0 Persistence Time: 1.5e+003 hr
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