Try beta.chemspider
- 2 of 2 defined stereocentres
(1R,9S)-11-(Cyclohexylcarbonyl)-5-[2-(4-morpholinylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
c1ccc(c(c1)CN2CCOCC2)c3ccc4n(c3=O)C[C@H]5C[C@@H]4CN(C5)C(=O)C6CCCCC6
InChI=1S/C29H37N3O3/c33-28(22-6-2-1-3-7-22)31-17-21-16-24(20-31)27-11-10-26(29(34)32(27)18-21)25-9-5-4-8-23(25)19-30-12-14-35-15-13-30/h4-5,8-11,21-22,24H,1-3,6-7,12-20H2/t21-,24+/m0/s1
LQVSAFROWOYFRY-XUZZJYLKSA-N
CSID:10115662, http://www.chemspider.com/Chemical-Structure.10115662.html (accessed 01:55, Apr 26, 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) = 3.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 636.16 (Adapted Stein & Brown method) Melting Pt (deg C): 276.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-014 (Modified Grain method) Subcooled liquid VP: 8.3E-012 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): 0.7287 log Kow used: 3.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 201.19 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.29E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.211E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.69 (KowWin est) Log Kaw used: -15.590 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.280 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3888 Biowin2 (Non-Linear Model) : 0.0177 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7762 (months ) Biowin4 (Primary Survey Model) : 3.2746 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2496 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.6097 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): 1.11E-009 Pa (8.3E-012 mm Hg) Log Koa (Koawin est ): 19.280 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.71E+003 Octanol/air (Koa) model: 4.68E+006 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 = 267.1502 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.827 Min Ozone Reaction: OVERALL Ozone Rate Constant = 63.180000 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 26.120 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 : 9.924E+005 Log Koc: 5.997 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 = 2.138 (BCF = 137.5) log Kow used: 3.69 (estimated) Volatilization from Water: Henry LC: 6.29E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.03E+014 hours (8.458E+012 days) Half-Life from Model Lake : 2.215E+015 hours (9.227E+013 days) Removal In Wastewater Treatment: Total removal: 18.13 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.90 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 6.26e-006 0.3 1000 Water 8.9 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.24 1.3e+004 0 Persistence Time: 2.86e+003 hr
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