Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
(7R)-8,8-Dimethyl-2-oxo-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-7-yl (2Z)-2-methyl-2-butenoate
C/C=C(/C)\C(=O)O[C@@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C
InChI=1S/C19H20O5/c1-5-11(2)18(21)23-16-9-13-8-12-6-7-17(20)22-14(12)10-15(13)24-19(16,3)4/h5-8,10,16H,9H2,1-4H3/b11-5-/t16-/m1/s1
AGABNGOXUSXQDD-YLBKJFSISA-N
CSID:678414, http://www.chemspider.com/Chemical-Structure.678414.html (accessed 15:39, Jun 14, 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) = 4.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.03 (Adapted Stein & Brown method) Melting Pt (deg C): 173.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.51E-008 (Modified Grain method) Subcooled liquid VP: 5.19E-007 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): 2.284 log Kow used: 4.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2685 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Methacrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.856E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.17 (KowWin est) Log Kaw used: -7.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.400 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9422 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4089 (weeks-months) Biowin4 (Primary Survey Model) : 3.6871 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6790 Biowin6 (MITI Non-Linear Model): 0.4525 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2115 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): 6.92E-005 Pa (5.19E-007 mm Hg) Log Koa (Koawin est ): 11.400 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0434 Octanol/air (Koa) model: 0.0617 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.61 Mackay model : 0.776 Octanol/air (Koa) model: 0.831 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.8332 E-12 cm3/molecule-sec Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.550 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 9.493750 E-17 cm3/molecule-sec Half-Life = 0.121 Days (at 7E11 mol/cm3) Half-Life = 2.897 Hrs Fraction sorbed to airborne particulates (phi): 0.693 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2340 Log Koc: 3.369 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 = 2.513 (BCF = 325.6) log Kow used: 4.17 (estimated) Volatilization from Water: Henry LC: 1.44E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.368E+005 hours (3.07E+004 days) Half-Life from Model Lake : 8.038E+006 hours (3.349E+005 days) Removal In Wastewater Treatment: Total removal: 38.38 percent Total biodegradation: 0.39 percent Total sludge adsorption: 37.99 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 0.0204 1.5 1000 Water 12.6 900 1000 Soil 82.9 1.8e+003 1000 Sediment 4.42 8.1e+003 0 Persistence Time: 1.55e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight