Try beta.chemspider
- Double-bond stereo
- 1 of 2 defined stereocentres
(5-Benzyl-3-furyl)methyl (3R)-2,2-dimethyl-3-[(E)-(2-oxodihydro-3(2H)-thiophenylidene)methyl]cyclopropanecarboxylate
CC1([C@@H](C1C(=O)OCc2cc(oc2)Cc3ccccc3)/C=C/4\CCSC4=O)C
InChI=1S/C23H24O4S/c1-23(2)19(12-17-8-9-28-22(17)25)20(23)21(24)27-14-16-11-18(26-13-16)10-15-6-4-3-5-7-15/h3-7,11-13,19-20H,8-10,14H2,1-2H3/b17-12+/t19-,20?/m1/s1
UGWALRUNBSBTGI-WFHKGYGGSA-N
CSID:4939480, http://www.chemspider.com/Chemical-Structure.4939480.html (accessed 16:14, 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) = 6.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.38 (Adapted Stein & Brown method) Melting Pt (deg C): 208.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.24E-008 (Modified Grain method) MP (exp database): 31 deg C Subcooled liquid VP: 4.8E-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): 0.0136 log Kow used: 6.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.046369 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.34E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.627E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.29 (KowWin est) Log Kaw used: -7.467 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.757 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7318 Biowin2 (Non-Linear Model) : 0.8920 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1982 (months ) Biowin4 (Primary Survey Model) : 3.2876 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0386 Biowin6 (MITI Non-Linear Model): 0.0055 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2990 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): 6.4E-006 Pa (4.8E-008 mm Hg) Log Koa (Koawin est ): 13.757 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.469 Octanol/air (Koa) model: 14 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.944 Mackay model : 0.974 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 238.0046 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.539 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.84E+005 Log Koc: 5.265 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.705E-001 L/mol-sec Kb Half-Life at pH 8: 47.042 days Kb Half-Life at pH 7: 1.288 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.495 (BCF = 312.9) log Kow used: 6.29 (estimated) Volatilization from Water: Henry LC: 8.34E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.398E+006 hours (5.825E+004 days) Half-Life from Model Lake : 1.525E+007 hours (6.354E+005 days) Removal In Wastewater Treatment: Total removal: 93.06 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.29 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 0.00209 0.836 1000 Water 1.94 1.44e+003 1000 Soil 43.9 2.88e+003 1000 Sediment 54.2 1.3e+004 0 Persistence Time: 5.22e+003 hr
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