- 2 of 2 defined stereocentres
3-{2-[(3aR,9bR)-6-Methoxy-1,3,3a,4,5,9b-hexahydro-2H-benzo[e]isoindol-2-yl]ethyl}pyrido[2',3':4,5]thieno[3,2-d]pyrimidine-2,4(1H,3H)-dione
COC1=CC=CC2=C1CC[C@@H]3[C@H]2CN(C3)CCN4C(=O)C5=C(C6=C(S5)C=CC=N6)NC4=O
InChI=1S/C24H24N4O3S/c1-31-18-5-2-4-15-16(18)8-7-14-12-27(13-17(14)15)10-11-28-23(29)22-21(26-24(28)30)20-19(32-22)6-3-9-25-20/h2-6,9,14,17H,7-8,10-13H2,1H3,(H,26,30)/t14-,17+/m0/s1
OLPQNRLJYOGSGV-WMLDXEAASA-N
CSID:8702865, http://www.chemspider.com/Chemical-Structure.8702865.html (accessed 16:35, 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) = 2.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 676.54 (Adapted Stein & Brown method) Melting Pt (deg C): 295.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.95E-016 (Modified Grain method) Subcooled liquid VP: 7.07E-013 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): 20.08 log Kow used: 2.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.74536 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.71E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.043E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.20 (KowWin est) Log Kaw used: -19.632 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.832 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4154 Biowin2 (Non-Linear Model) : 0.0215 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5312 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8339 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3906 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5436 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): 9.43E-011 Pa (7.07E-013 mm Hg) Log Koa (Koawin est ): 21.832 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.18E+004 Octanol/air (Koa) model: 1.67E+009 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 = 192.1483 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.668 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 4.893E+005 Log Koc: 5.690 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 = 0.995 (BCF = 9.88) log Kow used: 2.20 (estimated) Volatilization from Water: Henry LC: 5.71E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.172E+018 hours (9.048E+016 days) Half-Life from Model Lake : 2.369E+019 hours (9.871E+017 days) Removal In Wastewater Treatment: Total removal: 2.48 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.38 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 5.96e-009 1.21 1000 Water 18.2 4.32e+003 1000 Soil 81.7 8.64e+003 1000 Sediment 0.0974 3.89e+004 0 Persistence Time: 3.61e+003 hr
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