Try beta.chemspider
- 2 of 2 defined stereocentres
(2S)-1-Chloro-2-{[(2S)-1-chloro-2-propanyl]oxy}propane
ClC[C@@H](O[C@@H](C)CCl)C
InChI=1S/C6H12Cl2O/c1-5(3-7)9-6(2)4-8/h5-6H,3-4H2,1-2H3/t5-,6-/m0/s1
QCFYJCYNJLBDRT-WDSKDSINSA-N
CSID:5305248, http://www.chemspider.com/Chemical-Structure.5305248.html (accessed 13:50, May 21, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.39 Log Kow (Exper. database match) = 2.48 Exper. Ref: Kawamoto,K & Urano,K (1989) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 189.49 (Adapted Stein & Brown method) Melting Pt (deg C): -33.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.686 (Mean VP of Antoine & Grain methods) MP (exp database): -97 deg C BP (exp database): 187 deg C VP (exp database): 5.60E-01 mm Hg at 20 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 463.3 log Kow used: 2.48 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1700 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2564.2 mg/L Wat Sol (Exper. database match) = 1700.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.32E-004 atm-m3/mole Group Method: 2.28E-006 atm-m3/mole Exper Database: 1.13E-04 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.333E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.48 (exp database) Log Kaw used: -2.335 (exp database) Log Koa (KOAWIN v1.10 estimate): 4.815 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0960 Biowin2 (Non-Linear Model) : 0.0014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4661 (weeks-months) Biowin4 (Primary Survey Model) : 3.3900 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2052 Biowin6 (MITI Non-Linear Model): 0.0431 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1107 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): 74.7 Pa (0.56 mm Hg) Log Koa (Koawin est ): 4.815 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.02E-008 Octanol/air (Koa) model: 1.6E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.45E-006 Mackay model : 3.21E-006 Octanol/air (Koa) model: 1.28E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.6045 E-12 cm3/molecule-sec Half-Life = 4.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 49.282 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.33E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 39.22 Log Koc: 1.593 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 = 1.210 (BCF = 16.2) log Kow used: 2.48 (expkow database) Volatilization from Water: Henry LC: 0.000113 atm-m3/mole (Henry experimental database) Half-Life from Model River: 8.111 hours Half-Life from Model Lake : 198.2 hours (8.257 days) Removal In Wastewater Treatment: Total removal: 8.29 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.83 percent Total to Air: 5.37 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.26 98.6 1000 Water 20.8 900 1000 Soil 74.8 1.8e+003 1000 Sediment 0.164 8.1e+003 0 Persistence Time: 724 hr
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