Try beta.chemspider
Ethyl 4-ethyl-3'-(4-methoxyphenyl)-2-phenyl-2H,3'H-spiro[phthalazine-1,2'-[1,3,4]thiadiazole]-5'-carboxylate
CCC1=NN(C2(c3c1cccc3)N(N=C(S2)C(=O)OCC)c4ccc(cc4)OC)c5ccccc5
InChI=1S/C27H26N4O3S/c1-4-24-22-13-9-10-14-23(22)27(30(28-24)19-11-7-6-8-12-19)31(20-15-17-21(33-3)18-16-20)29-25(35-27)26(32)34-5-2/h6-18H,4-5H2,1-3H3
NBSSBMYZHQTQOK-UHFFFAOYSA-N
CSID:4407623, http://www.chemspider.com/Chemical-Structure.4407623.html (accessed 00:52, Jul 7, 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) = 7.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 599.02 (Adapted Stein & Brown method) Melting Pt (deg C): 258.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.18E-013 (Modified Grain method) Subcooled liquid VP: 7.83E-011 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): 0.0002276 log Kow used: 7.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00016817 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.51E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.132E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.71 (KowWin est) Log Kaw used: -6.209 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.919 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7661 Biowin2 (Non-Linear Model) : 0.9243 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0158 (months ) Biowin4 (Primary Survey Model) : 3.3032 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0780 Biowin6 (MITI Non-Linear Model): 0.0076 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3574 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): 1.04E-008 Pa (7.83E-011 mm Hg) Log Koa (Koawin est ): 13.919 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 287 Octanol/air (Koa) model: 20.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.3265 E-12 cm3/molecule-sec Half-Life = 0.312 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.739 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 5.588E+006 Log Koc: 6.747 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.843E-003 L/mol-sec Kb Half-Life at pH 8: 3.759 years Kb Half-Life at pH 7: 37.592 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.839 (BCF = 6895) log Kow used: 7.71 (estimated) Volatilization from Water: Henry LC: 1.51E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.553E+004 hours (3564 days) Half-Life from Model Lake : 9.333E+005 hours (3.889E+004 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.0502 7.48 1000 Water 1.36 1.44e+003 1000 Soil 33.3 2.88e+003 1000 Sediment 65.3 1.3e+004 0 Persistence Time: 5.01e+003 hr
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