Try beta.chemspider
- 2 of 4 defined stereocentres
3-[(3a'S,6a'R)-6-Chloro-5'-(4-chlorophenyl)-7-methyl-2,4',6'-trioxo-1,2,3',3a',4',5',6',6a'-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrol]-3'-yl]propanamide
Cc1c(ccc2c1NC(=O)C23[C@H]4[C@@H](C(N3)CCC(=O)N)C(=O)N(C4=O)c5ccc(cc5)Cl)Cl
InChI=1S/C23H20Cl2N4O4/c1-10-14(25)7-6-13-19(10)27-22(33)23(13)18-17(15(28-23)8-9-16(26)30)20(31)29(21(18)32)12-4-2-11(24)3-5-12/h2-7,15,17-18,28H,8-9H2,1H3,(H2,26,30)(H,27,33)/t15?,17-,18+,23?/m1/s1
CGJBTXKHANZNPI-IBBBCHJRSA-N
CSID:579599, http://www.chemspider.com/Chemical-Structure.579599.html (accessed 23:32, Apr 24, 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) = -0.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 806.04 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.36E-020 (Modified Grain method) Subcooled liquid VP: 2.23E-016 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): 261.5 log Kow used: -0.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1717 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.87E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.069E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.93 (KowWin est) Log Kaw used: -21.117 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.187 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6119 Biowin2 (Non-Linear Model) : 0.0469 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4463 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1794 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1945 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3115 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): 2.97E-014 Pa (2.23E-016 mm Hg) Log Koa (Koawin est ): 20.187 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.01E+008 Octanol/air (Koa) model: 3.78E+007 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 = 234.0507 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.548 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.927895 E-17 cm3/molecule-sec Half-Life = 1.235 Days (at 7E11 mol/cm3) Half-Life = 29.641 Hrs 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 : 9.168E+005 Log Koc: 5.962 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: -0.93 (estimated) Volatilization from Water: Henry LC: 1.87E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.912E+019 hours (2.88E+018 days) Half-Life from Model Lake : 7.54E+020 hours (3.142E+019 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 2.14e-006 1.06 1000 Water 53.8 4.32e+003 1000 Soil 46 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.51e+003 hr
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