Try beta.chemspider
5-(2-Furylmethyl)-3-(2-hydroxyphenyl)-4-(3,4,5-trimethoxyphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
COc1cc(cc(c1OC)OC)C2c3c(n[nH]c3C(=O)N2Cc4ccco4)c5ccccc5O
InChI=1S/C25H23N3O6/c1-31-18-11-14(12-19(32-2)24(18)33-3)23-20-21(16-8-4-5-9-17(16)29)26-27-22(20)25(30)28(23)13-15-7-6-10-34-15/h4-12,23,29H,13H2,1-3H3,(H,26,27)
BFTYJUNPPDVAFH-UHFFFAOYSA-N
CSID:12282656, http://www.chemspider.com/Chemical-Structure.12282656.html (accessed 17:56, Jul 27, 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) = 2.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 684.93 (Adapted Stein & Brown method) Melting Pt (deg C): 298.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-017 (Modified Grain method) Subcooled liquid VP: 2.14E-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): 16.41 log Kow used: 2.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0085 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.88E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.956E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.89 (KowWin est) Log Kaw used: -20.929 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.819 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2495 Biowin2 (Non-Linear Model) : 0.9989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0072 (months ) Biowin4 (Primary Survey Model) : 3.6584 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1255 Biowin6 (MITI Non-Linear Model): 0.0151 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1889 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): 2.85E-012 Pa (2.14E-014 mm Hg) Log Koa (Koawin est ): 23.819 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.05E+006 Octanol/air (Koa) model: 1.62E+011 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 = 226.5488 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.567 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 5.4E+005 Log Koc: 5.732 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 = 1.523 (BCF = 33.35) log Kow used: 2.89 (estimated) Volatilization from Water: Henry LC: 2.88E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.367E+019 hours (1.82E+018 days) Half-Life from Model Lake : 4.764E+020 hours (1.985E+019 days) Removal In Wastewater Treatment: Total removal: 4.86 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.74 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 1.4e-008 1.13 1000 Water 11.3 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 0.219 1.3e+004 0 Persistence Time: 2.63e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight