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1-[4-(Hexyloxy)phenyl]-2-(3-isopropoxypropyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CCCCCCOc1ccc(cc1)C2c3c(=O)c4ccccc4oc3C(=O)N2CCCOC(C)C
InChI=1S/C29H35NO5/c1-4-5-6-9-18-34-22-15-13-21(14-16-22)26-25-27(31)23-11-7-8-12-24(23)35-28(25)29(32)30(26)17-10-19-33-20(2)3/h7-8,11-16,20,26H,4-6,9-10,17-19H2,1-3H3
RJIZUROYPDHWRE-UHFFFAOYSA-N
CSID:11912071, http://www.chemspider.com/Chemical-Structure.11912071.html (accessed 13:26, Apr 25, 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) = 5.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.93 (Adapted Stein & Brown method) Melting Pt (deg C): 264.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.43E-014 (Modified Grain method) Subcooled liquid VP: 3.6E-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): 0.009505 log Kow used: 5.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0033742 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.574E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7620 Biowin2 (Non-Linear Model) : 0.7983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2405 (months ) Biowin4 (Primary Survey Model) : 3.7554 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3294 Biowin6 (MITI Non-Linear Model): 0.0842 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2696 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): 4.8E-009 Pa (3.6E-011 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 625 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.4117 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.040 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 : 6.435E+004 Log Koc: 4.809 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 = 2.826 (BCF = 670.5) log Kow used: 5.88 (estimated) Volatilization from Water: Henry LC: 5.57E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.296E+008 hours (9.565E+006 days) Half-Life from Model Lake : 2.504E+009 hours (1.044E+008 days) Removal In Wastewater Treatment: Total removal: 91.57 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.80 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 0.0235 2.08 1000 Water 3.37 1.44e+003 1000 Soil 40.8 2.88e+003 1000 Sediment 55.8 1.3e+004 0 Persistence Time: 3.71e+003 hr
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