Try beta.chemspider
- 8 of 8 defined stereocentres
(2S,2aR,4aS,8aR,8bS,10aR,13bR,13dS)-2,8a-Dimethyl-1,2,2a,3,4,5,6,8a,8b,9,10,10a,11,12,13b,13d-hexadecahydro-7H-8-oxa-13c-azacyclopenta[a]pentaleno[1,6-kl]phenanthren-7-one
O=C6O[C@]5([C@]1([C@H]2N(C[C@H]([C@H]2CC1)C)[C@H]4/C3=C/CC[C@@H]3CC[C@@H]45)CC6)C
InChI=1S/C22H31NO2/c1-13-12-23-19-16-5-3-4-14(16)6-7-17(19)21(2)22(11-9-18(24)25-21)10-8-15(13)20(22)23/h5,13-15,17,19-20H,3-4,6-12H2,1-2H3/t13-,14-,15-,17+,19+,20+,21-,22+/m1/s1
NGQSEZXJVMCXSC-AJXLCOHYSA-N
CSID:9046854, http://www.chemspider.com/Chemical-Structure.9046854.html (accessed 05:32, May 3, 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) = 4.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.75 (Adapted Stein & Brown method) Melting Pt (deg C): 180.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.41E-008 (Modified Grain method) Subcooled liquid VP: 9.88E-007 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): 26.96 log Kow used: 4.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.4442 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.19E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.017E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.01 (KowWin est) Log Kaw used: -5.475 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.485 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1860 Biowin2 (Non-Linear Model) : 0.0314 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9057 (months ) Biowin4 (Primary Survey Model) : 2.9891 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3495 Biowin6 (MITI Non-Linear Model): 0.0291 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8115 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): 0.000132 Pa (9.88E-007 mm Hg) Log Koa (Koawin est ): 9.485 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0228 Octanol/air (Koa) model: 0.00075 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.451 Mackay model : 0.646 Octanol/air (Koa) model: 0.0566 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 150.3335 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.854 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.548 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.482E+004 Log Koc: 4.651 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 = 2.384 (BCF = 242.2) log Kow used: 4.01 (estimated) Volatilization from Water: Henry LC: 8.19E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.321E+004 hours (550.5 days) Half-Life from Model Lake : 1.443E+005 hours (6012 days) Removal In Wastewater Treatment: Total removal: 30.52 percent Total biodegradation: 0.32 percent Total sludge adsorption: 30.20 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 0.0129 0.465 1000 Water 13.3 1.44e+003 1000 Soil 82.6 2.88e+003 1000 Sediment 4.09 1.3e+004 0 Persistence Time: 1.69e+003 hr
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