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2-(2-Hydroxy-2-propylpentanoyl)-1-phenyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)hydrazinecarboxamide
CCCC(CCC)(C(=O)NN(c1ccccc1)C(=O)Nc2csc3c2CCCC3)O
InChI=1S/C23H31N3O3S/c1-3-14-23(29,15-4-2)21(27)25-26(17-10-6-5-7-11-17)22(28)24-19-16-30-20-13-9-8-12-18(19)20/h5-7,10-11,16,29H,3-4,8-9,12-15H2,1-2H3,(H,24,28)(H,25,27)
FRBMJRJEBNPTAA-UHFFFAOYSA-N
CSID:4219011, http://www.chemspider.com/Chemical-Structure.4219011.html (accessed 05:11, Jun 1, 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) = 5.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 647.70 (Adapted Stein & Brown method) Melting Pt (deg C): 281.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.54E-018 (Modified Grain method) Subcooled liquid VP: 4.5E-015 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): 0.04342 log Kow used: 5.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8616 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.16E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.514E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.46 (KowWin est) Log Kaw used: -12.599 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.059 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5965 Biowin2 (Non-Linear Model) : 0.1346 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9100 (months ) Biowin4 (Primary Survey Model) : 2.9423 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6954 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3913 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): 6E-013 Pa (4.5E-015 mm Hg) Log Koa (Koawin est ): 18.059 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5E+006 Octanol/air (Koa) model: 2.81E+005 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 = 222.3567 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.577 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 : 1.964E+004 Log Koc: 4.293 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 = 3.505 (BCF = 3201) log Kow used: 5.46 (estimated) Volatilization from Water: Henry LC: 6.16E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.97E+011 hours (8.208E+009 days) Half-Life from Model Lake : 2.149E+012 hours (8.954E+010 days) Removal In Wastewater Treatment: Total removal: 87.76 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.01 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 0.018 1.15 1000 Water 5.61 1.44e+003 1000 Soil 49.9 2.88e+003 1000 Sediment 44.5 1.3e+004 0 Persistence Time: 2.9e+003 hr
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