Try beta.chemspider
- 2 of 2 defined stereocentres
2-(3,4-Dichlorophenyl)-N-[(1R,2R)-5-hydroxy-2-(1-pyrrolidinyl)-1,2,3,4-tetrahydro-1-naphthalenyl]-N-methylacetamide
CN([C@@H]1c2cccc(c2CC[C@H]1N3CCCC3)O)C(=O)Cc4ccc(c(c4)Cl)Cl
InChI=1S/C23H26Cl2N2O2/c1-26(22(29)14-15-7-9-18(24)19(25)13-15)23-17-5-4-6-21(28)16(17)8-10-20(23)27-11-2-3-12-27/h4-7,9,13,20,23,28H,2-3,8,10-12,14H2,1H3/t20-,23-/m1/s1
ZGIVNFOUXRBYGI-NFBKMPQASA-N
CSID:167189, http://www.chemspider.com/Chemical-Structure.167189.html (accessed 23:23, May 28, 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) = 5.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.94 (Adapted Stein & Brown method) Melting Pt (deg C): 234.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.9E-013 (Modified Grain method) Subcooled liquid VP: 1.79E-010 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): 0.3273 log Kow used: 5.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.562 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.63E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.725E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.09 (KowWin est) Log Kaw used: -15.567 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.657 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4064 Biowin2 (Non-Linear Model) : 0.0095 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4259 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7119 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4192 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9537 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-008 Pa (1.79E-010 mm Hg) Log Koa (Koawin est ): 20.657 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 126 Octanol/air (Koa) model: 1.11E+008 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 = 234.8482 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.547 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 : 4.073E+006 Log Koc: 6.610 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 = 3.216 (BCF = 1643) log Kow used: 5.09 (estimated) Volatilization from Water: Henry LC: 6.63E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.838E+014 hours (7.66E+012 days) Half-Life from Model Lake : 2.006E+015 hours (8.356E+013 days) Removal In Wastewater Treatment: Total removal: 80.36 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.67 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 7.17e-008 1.09 1000 Water 2.75 4.32e+003 1000 Soil 81 8.64e+003 1000 Sediment 16.2 3.89e+004 0 Persistence Time: 9.71e+003 hr
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