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- 2 of 2 defined stereocentres
N-[(1R,2R)-5-Methoxy-2-phenyl-1,2,3,4-tetrahydro-1-naphthalenyl]-2,2-diphenylacetamide
COC1=CC=CC2=C1CC[C@@H]([C@H]2NC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5
InChI=1S/C31H29NO2/c1-34-28-19-11-18-27-26(28)21-20-25(22-12-5-2-6-13-22)30(27)32-31(33)29(23-14-7-3-8-15-23)24-16-9-4-10-17-24/h2-19,25,29-30H,20-21H2,1H3,(H,32,33)/t25-,30-/m1/s1
JXTPQAIBAATZAO-FYBSXPHGSA-N
CSID:9012453, http://www.chemspider.com/Chemical-Structure.9012453.html (accessed 15:26, 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) = 6.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 616.73 (Adapted Stein & Brown method) Melting Pt (deg C): 267.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.92E-014 (Modified Grain method) Subcooled liquid VP: 2.69E-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): 0.004552 log Kow used: 6.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0045064 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.659E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.48 (KowWin est) Log Kaw used: -10.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.684 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8909 Biowin2 (Non-Linear Model) : 0.9218 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0635 (months ) Biowin4 (Primary Survey Model) : 3.2753 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3167 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4294 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): 3.59E-009 Pa (2.69E-011 mm Hg) Log Koa (Koawin est ): 16.684 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 836 Octanol/air (Koa) model: 1.19E+004 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 = 345.3780 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.298 Min Ozone Reaction: OVERALL Ozone Rate Constant = 171.287506 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 9.634 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 : 1.31E+007 Log Koc: 7.117 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 = 4.286 (BCF = 1.933e+004) log Kow used: 6.48 (estimated) Volatilization from Water: Henry LC: 1.53E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.096E+008 hours (3.373E+007 days) Half-Life from Model Lake : 8.832E+009 hours (3.68E+008 days) Removal In Wastewater Treatment: Total removal: 93.41 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.63 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 0.00146 0.132 1000 Water 1.99 1.44e+003 1000 Soil 32.5 2.88e+003 1000 Sediment 65.5 1.3e+004 0 Persistence Time: 4.3e+003 hr
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