Try beta.chemspider
2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxyprolinate
CC1CCCC(C1C)NC(=O)COC(=O)C2CC(CN2S(=O)(=O)c3ccc4c(c3)OCCO4)O
InChI=1S/C23H32N2O8S/c1-14-4-3-5-18(15(14)2)24-22(27)13-33-23(28)19-10-16(26)12-25(19)34(29,30)17-6-7-20-21(11-17)32-9-8-31-20/h6-7,11,14-16,18-19,26H,3-5,8-10,12-13H2,1-2H3,(H,24,27)
WLWDMSRFQIZTIU-UHFFFAOYSA-N
CSID:2529597, http://www.chemspider.com/Chemical-Structure.2529597.html (accessed 01:26, Jul 7, 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) = 0.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 672.27 (Adapted Stein & Brown method) Melting Pt (deg C): 293.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.67E-019 (Modified Grain method) Subcooled liquid VP: 7.36E-016 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): 371.5 log Kow used: 0.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.85E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.349E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.36 (KowWin est) Log Kaw used: -16.442 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.802 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3595 Biowin2 (Non-Linear Model) : 0.0468 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3304 (weeks-months) Biowin4 (Primary Survey Model) : 3.6757 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1384 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9382 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): 9.81E-014 Pa (7.36E-016 mm Hg) Log Koa (Koawin est ): 16.802 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.06E+007 Octanol/air (Koa) model: 1.56E+004 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 = 333.5609 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.088 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 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 : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.293E-003 L/mol-sec Kb Half-Life at pH 8: 5.116 years Kb Half-Life at pH 7: 51.155 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.36 (estimated) Volatilization from Water: Henry LC: 8.85E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.474E+015 hours (6.143E+013 days) Half-Life from Model Lake : 1.608E+016 hours (6.701E+014 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0196 0.672 1000 Water 47.6 900 1000 Soil 52.3 1.8e+003 1000 Sediment 0.0934 8.1e+003 0 Persistence Time: 802 hr
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