Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(1Z,3E,5S,6R)-1,5,6-Trichloro-2-(dichloromethyl)-6-methyl-1,3,7-octatriene
C[C@@](C=C)([C@H](/C=C/C(=C/Cl)/C(Cl)Cl)Cl)Cl
InChI=1S/C10H11Cl5/c1-3-10(2,15)8(12)5-4-7(6-11)9(13)14/h3-6,8-9H,1H2,2H3/b5-4+,7-6-/t8-,10+/m0/s1
MJXNFVWOGHDQLN-PVIHUQRYSA-N
CSID:10260538, http://www.chemspider.com/Chemical-Structure.10260538.html (accessed 20:44, Apr 24, 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) = 5.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 300.83 (Adapted Stein & Brown method) Melting Pt (deg C): 34.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00153 (Modified Grain method) Subcooled liquid VP: 0.00187 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): 0.09334 log Kow used: 5.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.55638 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.91E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.653E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.94 (KowWin est) Log Kaw used: -0.697 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.637 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1402 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4395 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7462 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1963 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4239 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): 0.249 Pa (0.00187 mm Hg) Log Koa (Koawin est ): 6.637 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.2E-005 Octanol/air (Koa) model: 1.06E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000434 Mackay model : 0.000962 Octanol/air (Koa) model: 8.51E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.1876 E-12 cm3/molecule-sec Half-Life = 0.242 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.905 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.068818 E-17 cm3/molecule-sec Half-Life = 0.226 Days (at 7E11 mol/cm3) Half-Life = 5.426 Hrs Fraction sorbed to airborne particulates (phi): 0.000698 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.836E+004 Log Koc: 4.264 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 = 3.871 (BCF = 7428) log Kow used: 5.94 (estimated) Volatilization from Water: Henry LC: 0.00491 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.002 hours Half-Life from Model Lake : 169.1 hours (7.046 days) Removal In Wastewater Treatment: Total removal: 92.63 percent Total biodegradation: 0.71 percent Total sludge adsorption: 88.07 percent Total to Air: 3.84 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0276 2.81 1000 Water 1.32 4.32e+003 1000 Soil 60.1 8.64e+003 1000 Sediment 38.6 3.89e+004 0 Persistence Time: 6.71e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight