Try beta.chemspider
- 1 of 2 defined stereocentres
(4S)-4-[(R)-(7-Methoxy-1,3-benzodioxol-5-yl)(3,4,5-trimethoxyphenyl)methyl]-3-methylenedihydro-2(3H)-furanone
COc1cc(cc2c1OCO2)C(c3cc(c(c(c3)OC)OC)OC)[C@@H]4COC(=O)C4=C
InChI=1S/C23H24O8/c1-12-15(10-29-23(12)24)20(13-6-16(25-2)21(28-5)17(7-13)26-3)14-8-18(27-4)22-19(9-14)30-11-31-22/h6-9,15,20H,1,10-11H2,2-5H3/t15-,20?/m1/s1
NXCYGTFQPAUJIS-IWPPFLRJSA-N
CSID:10022671, http://www.chemspider.com/Chemical-Structure.10022671.html (accessed 17:02, Apr 29, 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) = 1.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 539.01 (Adapted Stein & Brown method) Melting Pt (deg C): 230.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.71E-011 (Modified Grain method) Subcooled liquid VP: 2.79E-009 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): 145.1 log Kow used: 1.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.304 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.98E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.644E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.34 (KowWin est) Log Kaw used: -10.092 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.432 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1261 Biowin2 (Non-Linear Model) : 0.1233 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1174 (months ) Biowin4 (Primary Survey Model) : 3.5922 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4563 Biowin6 (MITI Non-Linear Model): 0.0623 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3150 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): 3.72E-007 Pa (2.79E-009 mm Hg) Log Koa (Koawin est ): 11.432 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.06 Octanol/air (Koa) model: 0.0664 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: 0.842 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 607.4550 E-12 cm3/molecule-sec Half-Life = 0.018 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.678 Min Ozone Reaction: OVERALL Ozone Rate Constant = 31.837502 E-17 cm3/molecule-sec Half-Life = 0.036 Days (at 7E11 mol/cm3) Half-Life = 51.833 Min Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 110.1 Log Koc: 2.042 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 = 0.334 (BCF = 2.16) log Kow used: 1.34 (estimated) Volatilization from Water: Henry LC: 1.98E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.121E+008 hours (2.55E+007 days) Half-Life from Model Lake : 6.677E+009 hours (2.782E+008 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 0.00589 0.284 1000 Water 40.4 1.44e+003 1000 Soil 59.5 2.88e+003 1000 Sediment 0.096 1.3e+004 0 Persistence Time: 1.13e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight