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4-[3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)propoxy]-N-hydroxybenzenecarboximidamide
c1ccc2c(c1)C(=O)N(C2=O)CCCOc3ccc(cc3)/C(=N/O)/N
InChI=1S/C18H17N3O4/c19-16(20-24)12-6-8-13(9-7-12)25-11-3-10-21-17(22)14-4-1-2-5-15(14)18(21)23/h1-2,4-9,24H,3,10-11H2,(H2,19,20)
VMXMGNWHYDQFNK-UHFFFAOYSA-N
CSID:15714643, http://www.chemspider.com/Chemical-Structure.15714643.html (accessed 00:01, Jun 4, 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) = 2.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 599.25 (Adapted Stein & Brown method) Melting Pt (deg C): 258.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.31E-016 (Modified Grain method) Subcooled liquid VP: 1.55E-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): 95.59 log Kow used: 2.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.265 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.013E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.20 (KowWin est) Log Kaw used: -16.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.520 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7179 Biowin2 (Non-Linear Model) : 0.6078 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3911 (weeks-months) Biowin4 (Primary Survey Model) : 3.4353 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1118 Biowin6 (MITI Non-Linear Model): 0.0242 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3286 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): 2.07E-011 Pa (1.55E-013 mm Hg) Log Koa (Koawin est ): 18.520 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.45E+005 Octanol/air (Koa) model: 8.13E+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 = 78.2857 E-12 cm3/molecule-sec Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.640 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 : 5926 Log Koc: 3.773 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 = 0.991 (BCF = 9.8) log Kow used: 2.20 (estimated) Volatilization from Water: Henry LC: 1.17E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.218E+014 hours (3.841E+013 days) Half-Life from Model Lake : 1.006E+016 hours (4.19E+014 days) Removal In Wastewater Treatment: Total removal: 2.48 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.38 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 0.000106 3.28 1000 Water 19.7 900 1000 Soil 80.2 1.8e+003 1000 Sediment 0.0989 8.1e+003 0 Persistence Time: 1.52e+003 hr
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