Try beta.chemspider
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- 4 of 4 defined stereocentres
(1S,3R,3aS,6aS)-1-(Ethoxycarbonyl)-3-(2-furyl)-5-methyl-4,6-dioxo-1-propyloctahydropyrrolo[3,4-c]pyrrol-2-ium
O=C(OCC)[C@@]3([C@H]1C(=O)N(C(=O)[C@@H]1[C@H](c2occc2)[NH2+]3)C)CCC
InChI=1S/C17H22N2O5/c1-4-8-17(16(22)23-5-2)12-11(14(20)19(3)15(12)21)13(18-17)10-7-6-9-24-10/h6-7,9,11-13,18H,4-5,8H2,1-3H3/p+1/t11-,12+,13-,17-/m0/s1
NLZNOCHSXSJILW-LKQDWFRTSA-O
CSID:5724752, http://www.chemspider.com/Chemical-Structure.5724752.html (accessed 07:33, Apr 25, 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) = 0.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.13 (Adapted Stein & Brown method) Melting Pt (deg C): 218.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-010 (Modified Grain method) Subcooled liquid VP: 1.35E-008 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): 2174 log Kow used: 0.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11103 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.74E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.368E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.64 (KowWin est) Log Kaw used: -11.447 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.087 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7324 Biowin2 (Non-Linear Model) : 0.8490 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4128 (weeks-months) Biowin4 (Primary Survey Model) : 3.4841 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3513 Biowin6 (MITI Non-Linear Model): 0.0544 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5159 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): 1.8E-006 Pa (1.35E-008 mm Hg) Log Koa (Koawin est ): 12.087 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.67 Octanol/air (Koa) model: 0.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 0.96 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 229.7839 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.559 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2634 Log Koc: 3.421 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.301E-006 L/mol-sec Kb Half-Life at pH 8: 1.688E+004 years Kb Half-Life at pH 7: 1.688E+005 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.64 (estimated) Volatilization from Water: Henry LC: 8.74E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.225E+010 hours (5.104E+008 days) Half-Life from Model Lake : 1.336E+011 hours (5.568E+009 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.000112 1.12 1000 Water 43.7 900 1000 Soil 56.2 1.8e+003 1000 Sediment 0.0875 8.1e+003 0 Persistence Time: 1.01e+003 hr
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