Try beta.chemspider
- 2 of 2 defined stereocentres
(6aR,12bS)-6-Propyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol
CCCN1CC2=CC=CC=C2[C@H]3[C@H]1CCC4=CC(=C(C=C34)O)O
InChI=1S/C20H23NO2/c1-2-9-21-12-14-5-3-4-6-15(14)20-16-11-19(23)18(22)10-13(16)7-8-17(20)21/h3-6,10-11,17,20,22-23H,2,7-9,12H2,1H3/t17-,20-/m1/s1
VNVHTKVGILYCGH-YLJYHZDGSA-N
CSID:8080392, http://www.chemspider.com/Chemical-Structure.8080392.html (accessed 23:03, Apr 23, 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) = 3.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.65 (Adapted Stein & Brown method) Melting Pt (deg C): 189.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.99E-010 (Modified Grain method) Subcooled liquid VP: 1.58E-008 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): 223.6 log Kow used: 3.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42.464 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 : 1.43E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.444E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.83 (KowWin est) Log Kaw used: -13.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.063 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7359 Biowin2 (Non-Linear Model) : 0.3461 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2237 (months ) Biowin4 (Primary Survey Model) : 3.0557 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1052 Biowin6 (MITI Non-Linear Model): 0.0105 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9686 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): 2.11E-006 Pa (1.58E-008 mm Hg) Log Koa (Koawin est ): 17.063 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42 Octanol/air (Koa) model: 2.84E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.981 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 193.6462 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.663 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.58E+006 Log Koc: 6.199 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 = 2.251 (BCF = 178.1) log Kow used: 3.83 (estimated) Volatilization from Water: Henry LC: 1.43E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.202E+011 hours (3.001E+010 days) Half-Life from Model Lake : 7.857E+012 hours (3.274E+011 days) Removal In Wastewater Treatment: Total removal: 22.95 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.69 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 4.86e-007 1.33 1000 Water 8.71 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 1.72 1.3e+004 0 Persistence Time: 2.89e+003 hr
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