Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(2R,3S)-7-Hydroxy-3-[(3Z)-5-hydroxy-4-methyl-3-penten-1-yl]-2,3,9-trimethyl-2,3-dihydro-4H-furo[3,2-c]chromen-4-one
O=C2Oc3c(C=1O[C@@H]([C@](C=12)(CC/C=C(/C)CO)C)C)c(cc(O)c3)C
InChI=1S/C20H24O5/c1-11(10-21)6-5-7-20(4)13(3)24-18-16-12(2)8-14(22)9-15(16)25-19(23)17(18)20/h6,8-9,13,21-22H,5,7,10H2,1-4H3/b11-6-/t13-,20-/m1/s1
RLMJKQCFPTZLDT-BECOXTNBSA-N
CSID:8792788, http://www.chemspider.com/Chemical-Structure.8792788.html (accessed 22:20, Jul 4, 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) = 3.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.70 (Adapted Stein & Brown method) Melting Pt (deg C): 217.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.42E-013 (Modified Grain method) Subcooled liquid VP: 9.43E-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): 97.7 log Kow used: 3.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 966.17 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.88E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.906E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.43 (KowWin est) Log Kaw used: -12.114 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.544 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5557 Biowin2 (Non-Linear Model) : 0.4130 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4990 (weeks-months) Biowin4 (Primary Survey Model) : 3.5172 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5517 Biowin6 (MITI Non-Linear Model): 0.1989 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1275 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): 1.26E-008 Pa (9.43E-011 mm Hg) Log Koa (Koawin est ): 15.544 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 239 Octanol/air (Koa) model: 859 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 = 237.3438 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.541 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 53.500000 E-17 cm3/molecule-sec Half-Life = 0.021 Days (at 7E11 mol/cm3) Half-Life = 30.846 Min Reaction With Nitrate Radicals May Be Important! 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 : 618.4 Log Koc: 2.791 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 = 1.288 (BCF = 19.41) log Kow used: 3.43 (estimated) Volatilization from Water: Henry LC: 1.88E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.78E+010 hours (2.408E+009 days) Half-Life from Model Lake : 6.305E+011 hours (2.627E+010 days) Removal In Wastewater Treatment: Total removal: 11.53 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.36 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 0.00168 0.348 1000 Water 12.4 900 1000 Soil 86.8 1.8e+003 1000 Sediment 0.763 8.1e+003 0 Persistence Time: 1.7e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight