Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
(3R)-3-Carbamoyl-1-[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexan]-5-ylamino)ethyl]piperidinium
O=C(N)[C@H]1C[NH+](CCC1)CC(=O)Nc2ccc3OC4(Oc3c2)CCCCC4
InChI=1S/C20H27N3O4/c21-19(25)14-5-4-10-23(12-14)13-18(24)22-15-6-7-16-17(11-15)27-20(26-16)8-2-1-3-9-20/h6-7,11,14H,1-5,8-10,12-13H2,(H2,21,25)(H,22,24)/p+1/t14-/m1/s1
ZYSAMUKNALNXPL-CQSZACIVSA-O
CSID:7692064, http://www.chemspider.com/Chemical-Structure.7692064.html (accessed 15:05, May 17, 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) = 3.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 596.54 (Adapted Stein & Brown method) Melting Pt (deg C): 257.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.61E-013 (Modified Grain method) Subcooled liquid VP: 9.08E-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): 12.3 log Kow used: 3.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 294.61 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.20E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.043E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.00 (KowWin est) Log Kaw used: -14.883 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.883 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8647 Biowin2 (Non-Linear Model) : 0.9744 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6823 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4326 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4917 Biowin6 (MITI Non-Linear Model): 0.1839 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6537 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): 1.21E-008 Pa (9.08E-011 mm Hg) Log Koa (Koawin est ): 17.883 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 248 Octanol/air (Koa) model: 1.87E+005 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 = 257.9019 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.861 Min 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 : 3109 Log Koc: 3.493 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 = 1.608 (BCF = 40.54) log Kow used: 3.00 (estimated) Volatilization from Water: Henry LC: 3.2E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.536E+013 hours (1.473E+012 days) Half-Life from Model Lake : 3.857E+014 hours (1.607E+013 days) Removal In Wastewater Treatment: Total removal: 5.69 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.57 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 1.16e-006 0.995 1000 Water 6.84 4.32e+003 1000 Soil 93 8.64e+003 1000 Sediment 0.193 3.89e+004 0 Persistence Time: 6.49e+003 hr
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