Try beta.chemspider
- 5 of 5 defined stereocentres
Nupharidine
C[C@H]1CC[C@H]2[C@@H](CC[C@H]([N@+]2(C1)[O-])c3ccoc3)C
InChI=1S/C15H23NO2/c1-11-3-5-14-12(2)4-6-15(16(14,17)9-11)13-7-8-18-10-13/h7-8,10-12,14-15H,3-6,9H2,1-2H3/t11-,12+,14-,15-,16+/m0/s1
HISDAJRMKAJROU-PTNZTPPNSA-N
CSID:7827709, http://www.chemspider.com/Chemical-Structure.7827709.html (accessed 21:08, Jun 16, 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) = 1.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.13 (Adapted Stein & Brown method) Melting Pt (deg C): 215.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-012 (Modified Grain method) Subcooled liquid VP: 1.13E-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): 1319 log Kow used: 1.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.52 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.75E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.597E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.47 (KowWin est) Log Kaw used: -13.629 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.099 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6284 Biowin2 (Non-Linear Model) : 0.3667 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6459 (weeks-months) Biowin4 (Primary Survey Model) : 3.4865 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1097 Biowin6 (MITI Non-Linear Model): 0.0478 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4957 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): 1.51E-008 Pa (1.13E-010 mm Hg) Log Koa (Koawin est ): 15.099 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 199 Octanol/air (Koa) model: 308 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 = 168.1131 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.763 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 : 6.744E+004 Log Koc: 4.829 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 = 0.500 (BCF = 3.162) log Kow used: 1.47 (estimated) Volatilization from Water: Henry LC: 5.75E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.611E+012 hours (6.713E+010 days) Half-Life from Model Lake : 1.758E+013 hours (7.323E+011 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 7.44e-005 1.53 1000 Water 33.5 900 1000 Soil 66.4 1.8e+003 1000 Sediment 0.0832 8.1e+003 0 Persistence Time: 1.18e+003 hr
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