Try beta.chemspider
- Double-bond stereo
2-Methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)vinyl]phenyl dihydrogen phosphate
COc1ccc(cc1OP(=O)(O)O)/C=C\c2cc(c(c(c2)OC)OC)OC
InChI=1S/C18H21O8P/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3/h5-11H,1-4H3,(H2,19,20,21)/b6-5-
WDOGQTQEKVLZIJ-WAYWQWQTSA-N
CSID:4508406, http://www.chemspider.com/Chemical-Structure.4508406.html (accessed 19:08, Apr 23, 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) = 3.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method) Melting Pt (deg C): 90.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.06E-011 (Modified Grain method) Subcooled liquid VP: 2.58E-010 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): 6.249 log Kow used: 3.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0146 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.53E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.057E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.18 (KowWin est) Log Kaw used: -16.985 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.165 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0865 Biowin2 (Non-Linear Model) : 0.9983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0908 (months ) Biowin4 (Primary Survey Model) : 3.5844 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3691 Biowin6 (MITI Non-Linear Model): 0.0527 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6057 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): 3.44E-008 Pa (2.58E-010 mm Hg) Log Koa (Koawin est ): 20.165 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 87.2 Octanol/air (Koa) model: 3.59E+007 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 = 259.9984 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 267.5984 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 29.620 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 28.779 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 130.971 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 65.486 Min (at 7E11 mol/cm3) [Trans-isomer] 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 : 1854 Log Koc: 3.268 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 = 1.746 (BCF = 55.73) log Kow used: 3.18 (estimated) Volatilization from Water: Henry LC: 2.53E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.607E+015 hours (1.92E+014 days) Half-Life from Model Lake : 5.026E+016 hours (2.094E+015 days) Removal In Wastewater Treatment: Total removal: 7.55 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.41 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 4.22e-009 0.68 1000 Water 9.99 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.386 1.3e+004 0 Persistence Time: 2.75e+003 hr
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