Try beta.chemspider
- Double-bond stereo
- 3 of 4 defined stereocentres
(1R)-1,4-Anhydro-1-[(2R)-2-bromo-1-chloro-2-propanyl]-4-[(Z)-2-bromo-1-chlorovinyl]-2,5-dideoxy-D-erythro-pentitol
ClCC(Br)([C@@H]1O[C@@](C(Cl)=[C@H]Br)([C@@H](O)C1)C)C
InChI=1S/C10H14Br2Cl2O2/c1-9(12,5-13)8-3-7(15)10(2,16-8)6(14)4-11/h4,7-8,15H,3,5H2,1-2H3/b6-4-/t7-,8+,9?,10-/m0/s1
KUMNGEFTSKDDEM-VKLHAYQKSA-N
CSID:9211895, http://www.chemspider.com/Chemical-Structure.9211895.html (accessed 20:15, Apr 26, 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) = 3.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 376.60 (Adapted Stein & Brown method) Melting Pt (deg C): 131.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.71E-008 (Modified Grain method) Subcooled liquid VP: 8.92E-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): 16.98 log Kow used: 3.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 257.07 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.32E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.372E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.26 (KowWin est) Log Kaw used: -8.524 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.784 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3130 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7606 (months ) Biowin4 (Primary Survey Model) : 2.9574 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1258 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4842 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): 0.000119 Pa (8.92E-007 mm Hg) Log Koa (Koawin est ): 11.784 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0252 Octanol/air (Koa) model: 0.149 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.477 Mackay model : 0.669 Octanol/air (Koa) model: 0.923 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.7795 E-12 cm3/molecule-sec Half-Life = 0.308 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.690 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003504 E-17 cm3/molecule-sec Half-Life = 327.101 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.573 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 51.07 Log Koc: 1.708 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 = 1.811 (BCF = 64.74) log Kow used: 3.26 (estimated) Volatilization from Water: Henry LC: 7.32E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.594E+007 hours (6.64E+005 days) Half-Life from Model Lake : 1.738E+008 hours (7.243E+006 days) Removal In Wastewater Treatment: Total removal: 8.62 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.47 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 0.000732 7.37 1000 Water 9.77 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.46 1.3e+004 0 Persistence Time: 2.76e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight