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- Double-bond stereo
- 2 of 4 defined stereocentres
(2R,3R)-9-Ethoxy-3-[(E)-2-ethoxyvinyl]-1-ethyl-2-methyl-3,7-diphenyl-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[h]indole
O(\C3=C\C(=C2\CCCC4[C@](c1ccccc1)(\C=C\OCC)[C@H](N(CC)C234)C)\c5ccccc5)CC
InChI=1S/C32H39NO2/c1-5-33-24(4)31(21-22-34-6-2,26-17-12-9-13-18-26)29-20-14-19-28-27(25-15-10-8-11-16-25)23-30(35-7-3)32(28,29)33/h8-13,15-18,21-24,29H,5-7,14,19-20H2,1-4H3/b22-21+/t24-,29?,31-,32?/m1/s1
ZEPLCPGUMMJLGZ-LZQXAVQESA-N
CSID:9013369, http://www.chemspider.com/Chemical-Structure.9013369.html (accessed 07:27, Apr 29, 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) = 7.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.53 (Adapted Stein & Brown method) Melting Pt (deg C): 230.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.9E-011 (Modified Grain method) Subcooled liquid VP: 3.04E-009 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): 0.009996 log Kow used: 7.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0051047 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.79E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.175E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.09 (KowWin est) Log Kaw used: -6.810 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.900 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4877 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5089 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5655 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2971 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6817 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): 4.05E-007 Pa (3.04E-009 mm Hg) Log Koa (Koawin est ): 13.900 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.4 Octanol/air (Koa) model: 19.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 557.8045 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 567.6845 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 13.806 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 13.566 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 316.337494 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 316.774994 E-17 cm3/molecule-sec [Trans-] Half-Life = 5.217 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 5.209 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.981E+006 Log Koc: 6.844 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 = 4.684 (BCF = 4.827e+004) log Kow used: 7.09 (estimated) Volatilization from Water: Henry LC: 3.79E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.348E+005 hours (1.395E+004 days) Half-Life from Model Lake : 3.652E+006 hours (1.522E+005 days) Removal In Wastewater Treatment: Total removal: 93.88 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.10 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 0.000336 0.0731 1000 Water 0.831 4.32e+003 1000 Soil 40 8.64e+003 1000 Sediment 59.2 3.89e+004 0 Persistence Time: 1.04e+004 hr
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