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N-Benzyl-4-[4-methyl-3-(1-piperidinylsulfonyl)phenyl]-1-phthalazinamine
Cc1ccc(cc1S(=O)(=O)N2CCCCC2)c3c4ccccc4c(nn3)NCc5ccccc5
InChI=1S/C27H28N4O2S/c1-20-14-15-22(18-25(20)34(32,33)31-16-8-3-9-17-31)26-23-12-6-7-13-24(23)27(30-29-26)28-19-21-10-4-2-5-11-21/h2,4-7,10-15,18H,3,8-9,16-17,19H2,1H3,(H,28,30)
DFHGNCNEPWGAKS-UHFFFAOYSA-N
CSID:2177889, http://www.chemspider.com/Chemical-Structure.2177889.html (accessed 04:50, May 22, 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) = 5.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 696.19 (Adapted Stein & Brown method) Melting Pt (deg C): 304.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.59E-016 (Modified Grain method) Subcooled liquid VP: 2.11E-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): 0.01349 log Kow used: 5.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10609 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.79E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.330E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.74 (KowWin est) Log Kaw used: -13.626 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.366 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4716 Biowin2 (Non-Linear Model) : 0.0379 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9670 (months ) Biowin4 (Primary Survey Model) : 2.9939 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6685 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3479 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): 2.81E-011 Pa (2.11E-013 mm Hg) Log Koa (Koawin est ): 19.366 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.07E+005 Octanol/air (Koa) model: 5.7E+006 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 = 53.5014 E-12 cm3/molecule-sec Half-Life = 0.200 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.399 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 : 1.509E+007 Log Koc: 7.179 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 = 3.718 (BCF = 5222) log Kow used: 5.74 (estimated) Volatilization from Water: Henry LC: 5.79E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.198E+012 hours (9.16E+010 days) Half-Life from Model Lake : 2.398E+013 hours (9.992E+011 days) Removal In Wastewater Treatment: Total removal: 90.65 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.89 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 0.0123 4.8 1000 Water 3.33 1.44e+003 1000 Soil 52.7 2.88e+003 1000 Sediment 44 1.3e+004 0 Persistence Time: 4.4e+003 hr
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