Try beta.chemspider
- 2 of 2 defined stereocentres
Ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3,4,5-trimethoxyphenyl)-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate
CCOC(=O)N1CC=C2[C@H](C1)[C@H](C(C(=C2C#N)N)(C#N)C#N)c3cc(c(c(c3)OC)OC)OC
InChI=1S/C24H25N5O5/c1-5-34-23(30)29-7-6-15-16(10-25)22(28)24(12-26,13-27)20(17(15)11-29)14-8-18(31-2)21(33-4)19(9-14)32-3/h6,8-9,17,20H,5,7,11,28H2,1-4H3/t17-,20+/m0/s1
SVFKPTIEPYSLJS-FXAWDEMLSA-N
CSID:1268994, http://www.chemspider.com/Chemical-Structure.1268994.html (accessed 06:28, Jun 13, 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) = 2.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 640.47 (Adapted Stein & Brown method) Melting Pt (deg C): 278.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-014 (Modified Grain method) Subcooled liquid VP: 6.39E-012 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): 63.94 log Kow used: 2.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 785 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.67E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.729E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.37 (KowWin est) Log Kaw used: -22.824 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.194 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.9477 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4442 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2297 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3071 Biowin6 (MITI Non-Linear Model): 0.0138 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3746 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): 8.52E-010 Pa (6.39E-012 mm Hg) Log Koa (Koawin est ): 25.194 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.52E+003 Octanol/air (Koa) model: 3.84E+012 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 = 245.0105 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.524 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.711125 E-17 cm3/molecule-sec Half-Life = 0.670 Days (at 7E11 mol/cm3) Half-Life = 16.074 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 : 8.274E+005 Log Koc: 5.918 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.978E-015 L/mol-sec Kb Half-Life at pH 8: 5.521E+012 years Kb Half-Life at pH 7: 5.521E+013 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.126 (BCF = 13.36) log Kow used: 2.37 (estimated) Volatilization from Water: Henry LC: 3.67E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.435E+021 hours (1.431E+020 days) Half-Life from Model Lake : 3.747E+022 hours (1.561E+021 days) Removal In Wastewater Treatment: Total removal: 2.78 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.68 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 3.28e-013 0.984 1000 Water 14.6 4.32e+003 1000 Soil 85.3 8.64e+003 1000 Sediment 0.103 3.89e+004 0 Persistence Time: 4.21e+003 hr
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