- 2 of 2 defined stereocentres
(2S,4R)-2-Ethyl-4-[(4-phenoxyphenoxy)methyl]-1,3-dioxolane
CC[C@H]1OC[C@H](O1)COc2ccc(cc2)Oc3ccccc3
InChI=1S/C18H20O4/c1-2-18-20-13-17(22-18)12-19-14-8-10-16(11-9-14)21-15-6-4-3-5-7-15/h3-11,17-18H,2,12-13H2,1H3/t17-,18+/m1/s1
ZDOOQPFIGYHZFV-MSOLQXFVSA-N
CSID:2342217, http://www.chemspider.com/Chemical-Structure.2342217.html (accessed 03:40, Apr 19, 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) = 4.32 Log Kow (Exper. database match) = 4.35 Exper. Ref: Tomlin,C (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 394.59 (Adapted Stein & Brown method) Melting Pt (deg C): 140.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-005 (Modified Grain method) MP (exp database): < 25 deg C BP (exp database): > 250 @ 760 mm Hg deg C VP (exp database): 8.25E-07 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.356 log Kow used: 4.35 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 4.9 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1994) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.1753 mg/L Wat Sol (Exper. database match) = 4.90 Exper. Ref: TOMLIN,C (1994) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.94E-009 atm-m3/mole Group Method: 1.38E-008 atm-m3/mole Exper Database: 6.65E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.896E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.35 (exp database) Log Kaw used: -5.566 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.916 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3017 Biowin2 (Non-Linear Model) : 0.1395 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4239 (weeks-months) Biowin4 (Primary Survey Model) : 3.5540 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4298 Biowin6 (MITI Non-Linear Model): 0.1447 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0318 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): 0.00011 Pa (8.25E-007 mm Hg) Log Koa (Koawin est ): 9.916 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0273 Octanol/air (Koa) model: 0.00202 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.496 Mackay model : 0.686 Octanol/air (Koa) model: 0.139 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.2811 E-12 cm3/molecule-sec Half-Life = 0.190 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.281 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.591 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 369.4 Log Koc: 2.568 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 = 2.649 (BCF = 446.2) log Kow used: 4.35 (expkow database) Volatilization from Water: Henry LC: 6.65E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.526E+004 hours (635.8 days) Half-Life from Model Lake : 1.666E+005 hours (6943 days) Removal In Wastewater Treatment: Total removal: 47.97 percent Total biodegradation: 0.46 percent Total sludge adsorption: 47.51 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 0.128 4.56 1000 Water 14.4 900 1000 Soil 77.9 1.8e+003 1000 Sediment 7.65 8.1e+003 0 Persistence Time: 1.3e+003 hr
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