Try beta.chemspider
- 2 of 2 defined stereocentres
2-{4-[(8S,8aR)-6-Amino-2-benzyl-5,7,7-tricyano-1,2,3,7,8,8a-hexahydro-8-isoquinolinyl]phenoxy}acetamide
c1ccc(cc1)CN2C[C@H]3C(=CC2)C(=C([C@@]([C@@H]3c4ccc(cc4)OCC(=O)N)(C#N)C#N)N)C#N
InChI=1S/C27H24N6O2/c28-12-22-21-10-11-33(13-18-4-2-1-3-5-18)14-23(21)25(27(16-29,17-30)26(22)32)19-6-8-20(9-7-19)35-15-24(31)34/h1-10,23,25H,11,13-15,32H2,(H2,31,34)/t23-,25+/m0/s1
OMDGBCBKXZNJBW-UKILVPOCSA-N
CSID:13062230, http://www.chemspider.com/Chemical-Structure.13062230.html (accessed 16:39, May 21, 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) = 2.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 739.39 (Adapted Stein & Brown method) Melting Pt (deg C): 324.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.05E-018 (Modified Grain method) Subcooled liquid VP: 1.46E-014 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): 6.786 log Kow used: 2.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17407 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.449E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.32 (KowWin est) Log Kaw used: -25.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.591 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.7369 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3178 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8027 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0009 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7631 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): 1.95E-012 Pa (1.46E-014 mm Hg) Log Koa (Koawin est ): 27.591 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.54E+006 Octanol/air (Koa) model: 9.57E+014 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 = 150.6020 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.852 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 : 8.932E+006 Log Koc: 6.951 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 = 1.089 (BCF = 12.29) log Kow used: 2.32 (estimated) Volatilization from Water: Henry LC: 1.31E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.633E+023 hours (4.014E+022 days) Half-Life from Model Lake : 1.051E+025 hours (4.379E+023 days) Removal In Wastewater Treatment: Total removal: 2.68 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.58 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 7.22e-013 1.54 1000 Water 15.6 4.32e+003 1000 Soil 84.3 8.64e+003 1000 Sediment 0.101 3.89e+004 0 Persistence Time: 4.03e+003 hr
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