Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(2S,3E,8aR)-1-Benzyl-3-ethylidene-4-(2-methyl-2-propanyl)-2-phenyl-1,2,3,5,6,7,8,8a-octahydroquinoline
C\23=C(\C(=C/C)[C@H](c1ccccc1)N([C@@H]/2CCCC3)Cc4ccccc4)C(C)(C)C
InChI=1S/C28H35N/c1-5-23-26(28(2,3)4)24-18-12-13-19-25(24)29(20-21-14-8-6-9-15-21)27(23)22-16-10-7-11-17-22/h5-11,14-17,25,27H,12-13,18-20H2,1-4H3/b23-5+/t25-,27+/m1/s1
GPYYONDBINKGOH-IVNDIXNISA-N
CSID:9178751, http://www.chemspider.com/Chemical-Structure.9178751.html (accessed 16:58, 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) = 8.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.56 (Adapted Stein & Brown method) Melting Pt (deg C): 190.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.26E-009 (Modified Grain method) Subcooled liquid VP: 1.79E-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): 0.001284 log Kow used: 8.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.001327 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.91E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.288E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.75 (KowWin est) Log Kaw used: -4.107 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.857 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4310 Biowin2 (Non-Linear Model) : 0.0565 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9242 (months ) Biowin4 (Primary Survey Model) : 2.8598 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3363 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8976 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): 2.39E-005 Pa (1.79E-007 mm Hg) Log Koa (Koawin est ): 12.857 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.126 Octanol/air (Koa) model: 1.77 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.82 Mackay model : 0.91 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 415.4167 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.538 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1445.900635 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.141 Min Fraction sorbed to airborne particulates (phi): 0.865 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.973E+007 Log Koc: 7.697 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 = 2.410 (BCF = 256.8) log Kow used: 8.75 (estimated) Volatilization from Water: Henry LC: 1.91E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 603.9 hours (25.16 days) Half-Life from Model Lake : 6753 hours (281.4 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 0.00019 0.0185 1000 Water 1.4 1.44e+003 1000 Soil 29.6 2.88e+003 1000 Sediment 69 1.3e+004 0 Persistence Time: 4.67e+003 hr
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