Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
(1R,2S,4S,5R)-2,4-Dibromo-1-chloro-5-[(E)-2-chlorovinyl]-1,5-dimethylcyclohexane
C[C@@]1(C[C@@]([C@H](C[C@@H]1Br)Br)(C)Cl)/C=C/Cl
InChI=1S/C10H14Br2Cl2/c1-9(3-4-13)6-10(2,14)8(12)5-7(9)11/h3-4,7-8H,5-6H2,1-2H3/b4-3+/t7-,8-,9-,10+/m0/s1
IBWBTIUOMWLVDJ-WBSNBJSJSA-N
CSID:10260870, http://www.chemspider.com/Chemical-Structure.10260870.html (accessed 03:21, 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) = 5.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 312.96 (Adapted Stein & Brown method) Melting Pt (deg C): 94.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000207 (Modified Grain method) Subcooled liquid VP: 0.000978 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): 0.04313 log Kow used: 5.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.35869 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 : 1.04E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.305E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.93 (KowWin est) Log Kaw used: -1.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.301 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1092 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6800 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8839 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0349 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3892 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): 0.13 Pa (0.000978 mm Hg) Log Koa (Koawin est ): 7.301 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.3E-005 Octanol/air (Koa) model: 4.91E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00083 Mackay model : 0.00184 Octanol/air (Koa) model: 0.000393 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.9837 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 16.5797 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 8.566 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 7.742 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.012513 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.025025 E-17 cm3/molecule-sec [Trans-] Half-Life = 91.588 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 45.794 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.00133 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9594 Log Koc: 3.982 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 = 3.868 (BCF = 7385) log Kow used: 5.93 (estimated) Volatilization from Water: Henry LC: 0.00104 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.025 hours Half-Life from Model Lake : 193.2 hours (8.049 days) Removal In Wastewater Treatment: Total removal: 92.02 percent Total biodegradation: 0.75 percent Total sludge adsorption: 90.30 percent Total to Air: 0.97 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.129 17 1000 Water 1.36 4.32e+003 1000 Soil 59.4 8.64e+003 1000 Sediment 39.1 3.89e+004 0 Persistence Time: 6.95e+003 hr
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