Try beta.chemspider
- 2 of 2 defined stereocentres
(4S,5S)-2,2-Dimethyl-4-phenyl-5-(2,2,2-trichloroethyl)-1,3-dioxolane
ClC(Cl)(Cl)C[C@@H]2OC(O[C@H]2c1ccccc1)(C)C
InChI=1S/C13H15Cl3O2/c1-12(2)17-10(8-13(14,15)16)11(18-12)9-6-4-3-5-7-9/h3-7,10-11H,8H2,1-2H3/t10-,11-/m0/s1
DBVGNGWVYJJALU-QWRGUYRKSA-N
CSID:9499288, http://www.chemspider.com/Chemical-Structure.9499288.html (accessed 03:53, Jul 4, 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) = 5.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 331.54 (Adapted Stein & Brown method) Melting Pt (deg C): 100.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.67E-005 (Modified Grain method) Subcooled liquid VP: 0.00036 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): 0.4169 log Kow used: 5.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3271 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.44E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.518E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.17 (KowWin est) Log Kaw used: -5.001 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.171 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6685 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5758 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7777 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0265 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7104 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): 0.048 Pa (0.00036 mm Hg) Log Koa (Koawin est ): 10.171 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.25E-005 Octanol/air (Koa) model: 0.00364 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00225 Mackay model : 0.00498 Octanol/air (Koa) model: 0.225 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.4313 E-12 cm3/molecule-sec Half-Life = 0.405 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.856 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00361 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 310 Log Koc: 2.491 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 = 3.279 (BCF = 1900) log Kow used: 5.17 (estimated) Volatilization from Water: Henry LC: 2.44E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4224 hours (176 days) Half-Life from Model Lake : 4.623E+004 hours (1926 days) Removal In Wastewater Treatment: Total removal: 82.41 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.70 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 0.0555 9.71 1000 Water 3.66 4.32e+003 1000 Soil 70.5 8.64e+003 1000 Sediment 25.8 3.89e+004 0 Persistence Time: 6.5e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight