Try beta.chemspider
- 1 of 1 defined stereocentres
4-{[(2S)-3,3-Dimethyl-2-oxiranyl]methoxy}-7H-furo[3,2-g]chromen-7-one
C[C@]1(O[C@H]1COc2c3c(occ3)cc4c2ccc(=O)o4)C
InChI=1S/C16H14O5/c1-16(2)13(21-16)8-19-15-9-3-4-14(17)20-12(9)7-11-10(15)5-6-18-11/h3-7,13H,8H2,1-2H3/t13-/m0/s1
QTAGQHZOLRFCBU-ZDUSSCGKSA-N
CSID:30764, http://www.chemspider.com/Chemical-Structure.30764.html (accessed 09:59, Apr 26, 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) = 1.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.44 (Adapted Stein & Brown method) Melting Pt (deg C): 155.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.05E-007 (Modified Grain method) Subcooled liquid VP: 4.38E-006 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): 337.4 log Kow used: 1.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 87.214 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.46E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.297E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.91 (KowWin est) Log Kaw used: -7.998 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.908 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3856 Biowin2 (Non-Linear Model) : 0.5261 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4256 (weeks-months) Biowin4 (Primary Survey Model) : 3.5761 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5652 Biowin6 (MITI Non-Linear Model): 0.2787 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0674 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): 0.000584 Pa (4.38E-006 mm Hg) Log Koa (Koawin est ): 9.908 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00514 Octanol/air (Koa) model: 0.00199 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.157 Mackay model : 0.291 Octanol/air (Koa) model: 0.137 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.8305 E-12 cm3/molecule-sec Half-Life = 0.155 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.865 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.224 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 468.7 Log Koc: 2.671 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 = 0.774 (BCF = 5.941) log Kow used: 1.91 (estimated) Volatilization from Water: Henry LC: 2.46E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.034E+006 hours (1.681E+005 days) Half-Life from Model Lake : 4.401E+007 hours (1.834E+006 days) Removal In Wastewater Treatment: Total removal: 2.17 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 0.00295 3.64 1000 Water 24.8 900 1000 Soil 75.1 1.8e+003 1000 Sediment 0.0867 8.1e+003 0 Persistence Time: 1.36e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight