Try beta.chemspider
- 2 of 2 defined stereocentres
(7aR,13aR)-7a-Hydroxy-9,10-dimethoxy-3,3-dimethyl-13,13a-dihydro-3H-chromeno[3,4-b]pyrano[2,3-h]chromen-7(7aH)-one
CC1(C=Cc2c(ccc3c2O[C@@H]4COc5cc(c(cc5[C@@]4(C3=O)O)OC)OC)O1)C
InChI=1S/C23H22O7/c1-22(2)8-7-12-15(30-22)6-5-13-20(12)29-19-11-28-16-10-18(27-4)17(26-3)9-14(16)23(19,25)21(13)24/h5-10,19,25H,11H2,1-4H3/t19-,23-/m1/s1
AQBZCCQCDWNNJQ-AUSIDOKSSA-N
CSID:102858, http://www.chemspider.com/Chemical-Structure.102858.html (accessed 07:57, Jun 5, 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) = 2.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.86 (Adapted Stein & Brown method) Melting Pt (deg C): 226.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.41E-013 (Modified Grain method) MP (exp database): 198 deg C Subcooled liquid VP: 2.26E-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): 47.99 log Kow used: 2.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3926 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.18E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.837E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.63 (KowWin est) Log Kaw used: -12.476 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.106 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8507 Biowin2 (Non-Linear Model) : 0.9893 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5549 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3121 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7993 Biowin6 (MITI Non-Linear Model): 0.4120 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2618 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): 3.01E-009 Pa (2.26E-011 mm Hg) Log Koa (Koawin est ): 15.106 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 996 Octanol/air (Koa) model: 313 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 322.9267 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.848 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs 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 : 1.456E+004 Log Koc: 4.163 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 = 0.489 (BCF = 3.082) log Kow used: 2.63 (estimated) Volatilization from Water: Henry LC: 8.18E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.45E+011 hours (6.042E+009 days) Half-Life from Model Lake : 1.582E+012 hours (6.591E+010 days) Removal In Wastewater Treatment: Total removal: 3.52 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.42 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 0.000548 0.749 1000 Water 10.5 4.32e+003 1000 Soil 89.3 8.64e+003 1000 Sediment 0.124 3.89e+004 0 Persistence Time: 5.03e+003 hr
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