Try beta.chemspider
- Double-bond stereo
- 2 of 3 defined stereocentres
(6E)-6-[(3S,4S)-4-Bromo-3-chloro-4-methylcyclohexylidene]-2-methyl-2-hepten-4-ol
Br[C@@]1(C)CCC(\C[C@@H]1Cl)=C(\C)CC(O)/C=C(\C)C
InChI=1S/C15H24BrClO/c1-10(2)7-13(18)8-11(3)12-5-6-15(4,16)14(17)9-12/h7,13-14,18H,5-6,8-9H2,1-4H3/b12-11+/t13?,14-,15-/m0/s1
GXPMZNAWQXOPPN-VENJVDCDSA-N
CSID:10472146, http://www.chemspider.com/Chemical-Structure.10472146.html (accessed 04:48, May 8, 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) = 6.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 365.94 (Adapted Stein & Brown method) Melting Pt (deg C): 112.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.48E-007 (Modified Grain method) Subcooled liquid VP: 1.82E-006 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): 0.1218 log Kow used: 6.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.1019 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.24E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.994E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.21 (KowWin est) Log Kaw used: -3.878 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.088 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4050 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2609 (weeks-months) Biowin4 (Primary Survey Model) : 3.2742 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1182 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1268 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): 0.000243 Pa (1.82E-006 mm Hg) Log Koa (Koawin est ): 10.088 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0124 Octanol/air (Koa) model: 0.00301 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.309 Mackay model : 0.497 Octanol/air (Koa) model: 0.194 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 210.6252 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.609 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 163.000000 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 10.124 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.403 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2985 Log Koc: 3.475 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 = 4.081 (BCF = 1.204e+004) log Kow used: 6.21 (estimated) Volatilization from Water: Henry LC: 3.24E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 333 hours (13.87 days) Half-Life from Model Lake : 3786 hours (157.7 days) Removal In Wastewater Treatment: Total removal: 92.87 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.09 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 0.00271 0.148 1000 Water 3.33 900 1000 Soil 33 1.8e+003 1000 Sediment 63.7 8.1e+003 0 Persistence Time: 2.63e+003 hr
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