- 5 of 5 defined stereocentres
(1aR,7bS)-5-({[(2S,3S,6S)-6-Ethyl-2-phenyl-3-piperidinyl]amino}methyl)-6-methoxy-3-methyl-1,1a,3,7b-tetrahydro-2H-cyclopropa[c]quinolin-2-one
O=C2N(c1cc(c(OC)cc1[C@@H]3[C@H]2C3)CN[C@@H]5[C@H](c4ccccc4)N[C@@H](CC)CC5)C
InChI=1S/C26H33N3O2/c1-4-18-10-11-22(25(28-18)16-8-6-5-7-9-16)27-15-17-12-23-20(14-24(17)31-3)19-13-21(19)26(30)29(23)2/h5-9,12,14,18-19,21-22,25,27-28H,4,10-11,13,15H2,1-3H3/t18-,19+,21+,22-,25-/m0/s1
KDGDTPNBDMVKHC-XIAWMOHYSA-N
CSID:8064019, http://www.chemspider.com/Chemical-Structure.8064019.html (accessed 19:16, Jun 1, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.02 (Adapted Stein & Brown method) Melting Pt (deg C): 245.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.81E-012 (Modified Grain method) Subcooled liquid VP: 4.44E-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): 0.8179 log Kow used: 4.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.744 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.76E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.222E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.04 (KowWin est) Log Kaw used: -15.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.183 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3803 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1557 (months ) Biowin4 (Primary Survey Model) : 3.5479 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0182 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1591 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): 5.92E-008 Pa (4.44E-010 mm Hg) Log Koa (Koawin est ): 19.183 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 50.7 Octanol/air (Koa) model: 3.74E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 254.4592 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.504 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 6.316E+005 Log Koc: 5.800 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 = 2.412 (BCF = 258.3) log Kow used: 4.04 (estimated) Volatilization from Water: Henry LC: 1.76E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.814E+013 hours (2.839E+012 days) Half-Life from Model Lake : 7.433E+014 hours (3.097E+013 days) Removal In Wastewater Treatment: Total removal: 31.92 percent Total biodegradation: 0.34 percent Total sludge adsorption: 31.59 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 2.7e-007 1.01 1000 Water 8.44 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 2.79 1.3e+004 0 Persistence Time: 2.94e+003 hr
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