Try beta.chemspider
2-(3-Isopropoxypropyl)-6,7-dimethyl-1-(3,4,5-trimethoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
Cc1cc2c(cc1C)oc3c(c2=O)C(N(C3=O)CCCOC(C)C)c4cc(c(c(c4)OC)OC)OC
InChI=1S/C28H33NO7/c1-15(2)35-10-8-9-29-24(18-13-21(32-5)26(34-7)22(14-18)33-6)23-25(30)19-11-16(3)17(4)12-20(19)36-27(23)28(29)31/h11-15,24H,8-10H2,1-7H3
QAIVFRXXSDRQEV-UHFFFAOYSA-N
CSID:3067244, http://www.chemspider.com/Chemical-Structure.3067244.html (accessed 09:06, Apr 23, 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) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 624.42 (Adapted Stein & Brown method) Melting Pt (deg C): 270.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.36E-014 (Modified Grain method) Subcooled liquid VP: 1.69E-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): 0.4416 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.033082 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.961E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -16.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.174 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0182 Biowin2 (Non-Linear Model) : 0.9928 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6365 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4776 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4702 Biowin6 (MITI Non-Linear Model): 0.0967 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2468 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): 2.25E-009 Pa (1.69E-011 mm Hg) Log Koa (Koawin est ): 20.174 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.33E+003 Octanol/air (Koa) model: 3.66E+007 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 = 264.2338 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.145 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 Hrs 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 : 8.24E+004 Log Koc: 4.916 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 = 1.380 (BCF = 23.98) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 1.01E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.29E+015 hours (5.377E+013 days) Half-Life from Model Lake : 1.408E+016 hours (5.866E+014 days) Removal In Wastewater Treatment: Total removal: 21.47 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 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 1.73e-007 0.809 1000 Water 4.29 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 1.05 3.89e+004 0 Persistence Time: 7.93e+003 hr
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