Try beta.chemspider
4-{3-[(2-Methoxy-2-propanyl)oxy]-1-cyclopenten-1-yl}butyl 4-methylbenzenesulfonate
O=S(=O)(OCCCCC\1=C\C(OC(OC)(C)C)CC/1)c2ccc(cc2)C
InChI=1S/C20H30O5S/c1-16-8-12-19(13-9-16)26(21,22)24-14-6-5-7-17-10-11-18(15-17)25-20(2,3)23-4/h8-9,12-13,15,18H,5-7,10-11,14H2,1-4H3
MPPGKLXDVCNLNQ-UHFFFAOYSA-N
CSID:8244033, http://www.chemspider.com/Chemical-Structure.8244033.html (accessed 04:19, May 8, 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) = 5.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.34 (Adapted Stein & Brown method) Melting Pt (deg C): 188.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.22E-009 (Modified Grain method) Subcooled liquid VP: 2.72E-007 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): 0.06498 log Kow used: 5.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.23167 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 : 4.75E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.043E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.60 (KowWin est) Log Kaw used: -6.712 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.312 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2585 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0495 (months ) Biowin4 (Primary Survey Model) : 3.0544 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0240 Biowin6 (MITI Non-Linear Model): 0.0045 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1750 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): 3.63E-005 Pa (2.72E-007 mm Hg) Log Koa (Koawin est ): 12.312 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0827 Octanol/air (Koa) model: 0.504 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.749 Mackay model : 0.869 Octanol/air (Koa) model: 0.976 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.6403 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.215 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.809 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4902 Log Koc: 3.690 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 = 3.611 (BCF = 4082) log Kow used: 5.60 (estimated) Volatilization from Water: Henry LC: 4.75E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.411E+005 hours (1.004E+004 days) Half-Life from Model Lake : 2.63E+006 hours (1.096E+005 days) Removal In Wastewater Treatment: Total removal: 89.42 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.67 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 0.00695 0.506 1000 Water 4.71 1.44e+003 1000 Soil 46.7 2.88e+003 1000 Sediment 48.6 1.3e+004 0 Persistence Time: 3.19e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight