Try beta.chemspider
6-Benzyl-5,9-dimethyl-3-(2-methyl-2-propanyl)-7H-furo[3,2-g]chromen-7-one
Cc1c2cc3c(coc3c(c2oc(=O)c1Cc4ccccc4)C)C(C)(C)C
InChI=1S/C24H24O3/c1-14-17-12-19-20(24(3,4)5)13-26-21(19)15(2)22(17)27-23(25)18(14)11-16-9-7-6-8-10-16/h6-10,12-13H,11H2,1-5H3
OBNQJQKZALRZBD-UHFFFAOYSA-N
CSID:1384401, http://www.chemspider.com/Chemical-Structure.1384401.html (accessed 01:41, May 10, 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) = 7.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.67 (Adapted Stein & Brown method) Melting Pt (deg C): 212.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.67E-010 (Modified Grain method) Subcooled liquid VP: 2.64E-008 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): 0.003016 log Kow used: 7.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0014721 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.82E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.199E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.32 (KowWin est) Log Kaw used: -4.806 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.126 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8036 Biowin2 (Non-Linear Model) : 0.9608 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2030 (months ) Biowin4 (Primary Survey Model) : 3.2710 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0961 Biowin6 (MITI Non-Linear Model): 0.0192 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5880 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): 3.52E-006 Pa (2.64E-008 mm Hg) Log Koa (Koawin est ): 12.126 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.852 Octanol/air (Koa) model: 0.328 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.969 Mackay model : 0.986 Octanol/air (Koa) model: 0.963 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 133.8194 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.959 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.272E+006 Log Koc: 6.104 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 = 4.375 (BCF = 2.37e+004) log Kow used: 7.32 (estimated) Volatilization from Water: Henry LC: 3.82E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2912 hours (121.3 days) Half-Life from Model Lake : 3.192E+004 hours (1330 days) Removal In Wastewater Treatment: Total removal: 93.94 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.17 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 0.00273 0.267 1000 Water 1.48 1.44e+003 1000 Soil 30.2 2.88e+003 1000 Sediment 68.3 1.3e+004 0 Persistence Time: 4.63e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight