Try beta.chemspider
- 6 of 6 defined stereocentres
(3aS,4S,6aS,7R,8S,10aR)-7-(1H-Indol-3-ylmethyl)-1-isopropylidene-3a,7,8-trimethyldodecahydrocyclopenta[d]naphthalen-4-ol
O[C@@H]3[C@]1(C)[C@]2(\C(=C(/C)C)CC1)CC[C@H](C)[C@](C)([C@@H]2CC3)Cc5c4ccccc4nc5
InChI=1S/C28H39NO/c1-18(2)22-13-14-27(5)25(30)11-10-24-26(4,19(3)12-15-28(22,24)27)16-20-17-29-23-9-7-6-8-21(20)23/h6-9,17,19,24-25,29-30H,10-16H2,1-5H3/t19-,24-,25-,26+,27+,28-/m0/s1
YPVANRVLBISMCS-HCCSKZQKSA-N
CSID:9222955, http://www.chemspider.com/Chemical-Structure.9222955.html (accessed 15:50, May 11, 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) = 8.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.17 (Adapted Stein & Brown method) Melting Pt (deg C): 222.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.23E-013 (Modified Grain method) Subcooled liquid VP: 4.19E-011 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): 8.793e-005 log Kow used: 8.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0007799 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.18E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.961E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.79 (KowWin est) Log Kaw used: -7.476 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.266 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2160 Biowin2 (Non-Linear Model) : 0.0020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7515 (months ) Biowin4 (Primary Survey Model) : 2.8631 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0125 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6324 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): 5.59E-009 Pa (4.19E-011 mm Hg) Log Koa (Koawin est ): 16.266 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 537 Octanol/air (Koa) model: 4.53E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 336.1721 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.908 Min Ozone Reaction: OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 34.337 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 : 4.726E+006 Log Koc: 6.674 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 = 2.357 (BCF = 227.6) log Kow used: 8.79 (estimated) Volatilization from Water: Henry LC: 8.18E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.442E+006 hours (6.006E+004 days) Half-Life from Model Lake : 1.573E+007 hours (6.553E+005 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00329 0.327 1000 Water 1.39 1.44e+003 1000 Soil 29.9 2.88e+003 1000 Sediment 68.7 1.3e+004 0 Persistence Time: 4.69e+003 hr
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