- Charge
- 2 of 2 defined stereocentres
(5R)-5-[(2S)-4-Cyclopentyl-2-formamido-2-methyl-3-oxobutyl]-4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium
O=C(CC1CCCC1)[C@](NC=O)(C)C[C@@H]4c3c(OC)c2OCOc2cc3CC[NH+]4C
InChI=1S/C23H32N2O5/c1-23(24-13-26,19(27)10-15-6-4-5-7-15)12-17-20-16(8-9-25(17)2)11-18-21(22(20)28-3)30-14-29-18/h11,13,15,17H,4-10,12,14H2,1-3H3,(H,24,26)/p+1/t17-,23+/m1/s1
FPAPHBQBVPMACY-HXOBKFHXSA-O
CSID:5446045, http://www.chemspider.com/Chemical-Structure.5446045.html (accessed 15:56, Apr 20, 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) = 1.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.95 (Adapted Stein & Brown method) Melting Pt (deg C): 233.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-011 (Modified Grain method) Subcooled liquid VP: 1.96E-009 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): 663.2 log Kow used: 1.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2983.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.02E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.195E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.83 (KowWin est) Log Kaw used: -16.083 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.913 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3477 Biowin2 (Non-Linear Model) : 0.0482 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5331 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0631 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2627 Biowin6 (MITI Non-Linear Model): 0.0375 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4855 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): 2.61E-007 Pa (1.96E-009 mm Hg) Log Koa (Koawin est ): 17.913 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.5 Octanol/air (Koa) model: 2.01E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 126.6224 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.014 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 545.8 Log Koc: 2.737 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 = 0.710 (BCF = 5.124) log Kow used: 1.83 (estimated) Volatilization from Water: Henry LC: 2.02E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.923E+014 hours (2.468E+013 days) Half-Life from Model Lake : 6.461E+015 hours (2.692E+014 days) Removal In Wastewater Treatment: Total removal: 2.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.02 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-009 2.03 1000 Water 28.2 4.32e+003 1000 Soil 71.7 8.64e+003 1000 Sediment 0.0948 3.89e+004 0 Persistence Time: 2.6e+003 hr
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