Try beta.chemspider
- 2 of 2 defined stereocentres
(7S,8R)-8-Isobutyl-8-methyl-3-(2-methyl-3-buten-2-yl)-2-oxo-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-7-yl acetate
CC(C)C[C@@]1([C@H](Cc2cc3cc(c(=O)oc3cc2O1)C(C)(C)C=C)OC(=O)C)C
InChI=1S/C24H30O5/c1-8-23(5,6)18-10-16-9-17-11-21(27-15(4)25)24(7,13-14(2)3)29-20(17)12-19(16)28-22(18)26/h8-10,12,14,21H,1,11,13H2,2-7H3/t21-,24+/m0/s1
MAFRBYJWZZFXHI-XUZZJYLKSA-N
CSID:143935, http://www.chemspider.com/Chemical-Structure.143935.html (accessed 23:13, 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) = 6.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.19 (Adapted Stein & Brown method) Melting Pt (deg C): 200.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.64E-010 (Modified Grain method) Subcooled liquid VP: 6.12E-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): 0.008426 log Kow used: 6.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0061328 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.45E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.377E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.52 (KowWin est) Log Kaw used: -6.413 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.933 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7249 Biowin2 (Non-Linear Model) : 0.9925 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0417 (months ) Biowin4 (Primary Survey Model) : 3.4324 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5437 Biowin6 (MITI Non-Linear Model): 0.1948 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4952 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): 8.16E-006 Pa (6.12E-008 mm Hg) Log Koa (Koawin est ): 12.933 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.368 Octanol/air (Koa) model: 2.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.93 Mackay model : 0.967 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.2236 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.232 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec Half-Life = 0.504 Days (at 7E11 mol/cm3) Half-Life = 12.090 Hrs Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.256E+004 Log Koc: 4.513 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 = 4.322 (BCF = 2.098e+004) log Kow used: 6.52 (estimated) Volatilization from Water: Henry LC: 9.45E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.237E+005 hours (5153 days) Half-Life from Model Lake : 1.349E+006 hours (5.623E+004 days) Removal In Wastewater Treatment: Total removal: 93.46 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.69 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 0.0191 2.05 1000 Water 1.89 1.44e+003 1000 Soil 33.8 2.88e+003 1000 Sediment 64.2 1.3e+004 0 Persistence Time: 4.48e+003 hr
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