Try beta.chemspider
- 7 of 8 defined stereocentres
(4aR,4bS,6aR,8S,9aS,10S,11aR)-1,4a,6a,10-Tetramethyl-8-(1-naphthyloxy)hexadecahydro-2H-indeno[5,4-f]quinolin-2-one
O=C6N([C@H]5[C@]([C@@H]4C([C@H]3[C@](C[C@@H](Oc2c1ccccc1ccc2)C3)(C)CC4)[C@@H](C)C5)(C)CC6)C
InChI=1S/C30H39NO2/c1-19-16-26-30(3,15-13-27(32)31(26)4)23-12-14-29(2)18-21(17-24(29)28(19)23)33-25-11-7-9-20-8-5-6-10-22(20)25/h5-11,19,21,23-24,26,28H,12-18H2,1-4H3/t19-,21-,23-,24-,26+,28?,29+,30+/m0/s1
TWXSHJYTQZGADI-VATAKGNVSA-N
CSID:9837016, http://www.chemspider.com/Chemical-Structure.9837016.html (accessed 10:39, May 12, 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) = 6.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 560.58 (Adapted Stein & Brown method) Melting Pt (deg C): 240.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.59E-012 (Modified Grain method) Subcooled liquid VP: 7.78E-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): 0.003493 log Kow used: 6.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0030708 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.01E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.027E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.62 (KowWin est) Log Kaw used: -8.485 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.105 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5096 Biowin2 (Non-Linear Model) : 0.1387 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6778 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1804 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1153 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8119 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): 1.04E-007 Pa (7.78E-010 mm Hg) Log Koa (Koawin est ): 15.105 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 28.9 Octanol/air (Koa) model: 313 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 263.4069 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.237 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.203E+006 Log Koc: 6.624 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 = 4.401 (BCF = 2.517e+004) log Kow used: 6.62 (estimated) Volatilization from Water: Henry LC: 8.01E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.543E+007 hours (6.429E+005 days) Half-Life from Model Lake : 1.683E+008 hours (7.014E+006 days) Removal In Wastewater Treatment: Total removal: 93.58 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.80 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 0.00421 0.975 1000 Water 0.963 4.32e+003 1000 Soil 42.5 8.64e+003 1000 Sediment 56.6 3.89e+004 0 Persistence Time: 1.03e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight