Try beta.chemspider
- 2 of 2 defined stereocentres
N-[(5R,6R)-6-(4-Hydroxyphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-2,2-diphenylacetamide
C1C[C@@H]([C@H](C2=CC=CC=C2C1)NC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=C(C=C5)O
InChI=1S/C31H29NO2/c33-26-20-18-23(19-21-26)28-17-9-15-22-10-7-8-16-27(22)30(28)32-31(34)29(24-11-3-1-4-12-24)25-13-5-2-6-14-25/h1-8,10-14,16,18-21,28-30,33H,9,15,17H2,(H,32,34)/t28-,30+/m1/s1
GNVUISULKNXGJZ-DGPALRBDSA-N
CSID:8750809, http://www.chemspider.com/Chemical-Structure.8750809.html (accessed 12:41, Aug 1, 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) = 7.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 644.99 (Adapted Stein & Brown method) Melting Pt (deg C): 280.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.56E-016 (Modified Grain method) Subcooled liquid VP: 3.03E-013 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): 0.003148 log Kow used: 7.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0038693 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.531E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.34 (KowWin est) Log Kaw used: -14.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.635 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2806 Biowin2 (Non-Linear Model) : 0.9963 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0317 (months ) Biowin4 (Primary Survey Model) : 3.2513 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3261 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4239 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): 4.04E-011 Pa (3.03E-013 mm Hg) Log Koa (Koawin est ): 21.635 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.43E+004 Octanol/air (Koa) model: 1.06E+009 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 = 78.9758 E-12 cm3/molecule-sec Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.625 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 3.711E+008 Log Koc: 8.569 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 = 4.341 (BCF = 2.192e+004) log Kow used: 7.34 (estimated) Volatilization from Water: Henry LC: 1.24E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.989E+012 hours (4.162E+011 days) Half-Life from Model Lake : 1.09E+014 hours (4.541E+012 days) Removal In Wastewater Treatment: Total removal: 93.95 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.17 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 0.00152 3.25 1000 Water 1.23 1.44e+003 1000 Soil 41.9 2.88e+003 1000 Sediment 56.8 1.3e+004 0 Persistence Time: 6.09e+003 hr
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