Try beta.chemspider
- 4 of 4 defined stereocentres
7-Methyl 5-(2-methyl-2-propanyl) (3R,5R,7S,7aR)-1-benzyl-3-phenylhexahydro-1H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate
O=C(OC(C)(C)C)[C@@H]4N3[C@H](c1ccccc1)CN(Cc2ccccc2)[C@H]3[C@@H](C(=O)OC)C4
InChI=1S/C26H32N2O4/c1-26(2,3)32-25(30)21-15-20(24(29)31-4)23-27(16-18-11-7-5-8-12-18)17-22(28(21)23)19-13-9-6-10-14-19/h5-14,20-23H,15-17H2,1-4H3/t20-,21+,22-,23+/m0/s1
SMAWVKKNENZCJG-GSPCLOLRSA-N
CSID:9070669, http://www.chemspider.com/Chemical-Structure.9070669.html (accessed 13:37, Jun 28, 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) = 3.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.56 (Adapted Stein & Brown method) Melting Pt (deg C): 191.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-009 (Modified Grain method) Subcooled liquid VP: 7.13E-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): 16.58 log Kow used: 3.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.68 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.38E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.400E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.57 (KowWin est) Log Kaw used: -9.860 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.430 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5498 Biowin2 (Non-Linear Model) : 0.9167 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8372 (months ) Biowin4 (Primary Survey Model) : 2.9562 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0940 Biowin6 (MITI Non-Linear Model): 0.0069 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2363 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): 9.51E-006 Pa (7.13E-008 mm Hg) Log Koa (Koawin est ): 13.430 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.316 Octanol/air (Koa) model: 6.61 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.919 Mackay model : 0.962 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.3408 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.634 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.429E+005 Log Koc: 5.386 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.029E-004 L/mol-sec Kb Half-Life at pH 8: 27.354 years Kb Half-Life at pH 7: 273.536 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.047 (BCF = 111.3) log Kow used: 3.57 (estimated) Volatilization from Water: Henry LC: 3.38E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.619E+008 hours (1.508E+007 days) Half-Life from Model Lake : 3.948E+009 hours (1.645E+008 days) Removal In Wastewater Treatment: Total removal: 14.72 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.53 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 0.000272 1.27 1000 Water 9.12 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.936 1.3e+004 0 Persistence Time: 2.83e+003 hr
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