- 4 of 4 defined stereocentres
(3R,5aS,10bS,11aR)-3-Isobutyl-10b-(3-methyl-2-buten-1-yl)-6,10b,11,11a-tetrahydro[1,4]oxazino[4',3':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione
CC(C)C[C@@H]1C(=O)N2[C@H](C[C@@]3([C@H]2Nc4c3cccc4)CC=C(C)C)C(=O)O1
InChI=1S/C22H28N2O3/c1-13(2)9-10-22-12-17-20(26)27-18(11-14(3)4)19(25)24(17)21(22)23-16-8-6-5-7-15(16)22/h5-9,14,17-18,21,23H,10-12H2,1-4H3/t17-,18-,21+,22+/m1/s1
WLPAAGQHCJNVMM-UBBRYJJRSA-N
CSID:4482002, http://www.chemspider.com/Chemical-Structure.4482002.html (accessed 07:24, Mar 29, 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) = 4.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.83 (Adapted Stein & Brown method) Melting Pt (deg C): 228.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.48E-011 (Modified Grain method) Subcooled liquid VP: 3.79E-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): 0.3658 log Kow used: 4.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.1451 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.09E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.287E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.82 (KowWin est) Log Kaw used: -7.777 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.597 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5388 Biowin2 (Non-Linear Model) : 0.7144 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1238 (months ) Biowin4 (Primary Survey Model) : 3.4887 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1421 Biowin6 (MITI Non-Linear Model): 0.0120 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0611 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): 5.05E-007 Pa (3.79E-009 mm Hg) Log Koa (Koawin est ): 12.597 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.94 Octanol/air (Koa) model: 0.971 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 195.6738 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.656 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.5E+004 Log Koc: 4.176 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 = 3.012 (BCF = 1027) log Kow used: 4.82 (estimated) Volatilization from Water: Henry LC: 4.09E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.748E+006 hours (1.145E+005 days) Half-Life from Model Lake : 2.998E+007 hours (1.249E+006 days) Removal In Wastewater Treatment: Total removal: 71.19 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.56 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 0.00978 0.43 1000 Water 10 1.44e+003 1000 Soil 69.4 2.88e+003 1000 Sediment 20.6 1.3e+004 0 Persistence Time: 2.04e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight