Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
4-[(3R,6E)-1-(Benzyloxy)-7-chloro-6-methyl-6-hepten-3-yl]-1,2-dimethoxybenzene
Cl[C@H]=C(C)CC[C@@H](c1cc(OC)c(OC)cc1)CCOCc2ccccc2
InChI=1S/C23H29ClO3/c1-18(16-24)9-10-20(13-14-27-17-19-7-5-4-6-8-19)21-11-12-22(25-2)23(15-21)26-3/h4-8,11-12,15-16,20H,9-10,13-14,17H2,1-3H3/b18-16+/t20-/m1/s1
MWOMQIQGBVHXGG-BONDDZEJSA-N
CSID:8819384, http://www.chemspider.com/Chemical-Structure.8819384.html (accessed 15:55, 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) = 6.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.26 (Adapted Stein & Brown method) Melting Pt (deg C): 169.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.07E-008 (Modified Grain method) Subcooled liquid VP: 6.44E-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): 0.005937 log Kow used: 6.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0014777 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 : 9.04E-008 atm-m3/mole Group Method: 1.07E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.784E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.77 (KowWin est) Log Kaw used: -5.432 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.202 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5502 Biowin2 (Non-Linear Model) : 0.2842 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9887 (months ) Biowin4 (Primary Survey Model) : 3.2668 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1534 Biowin6 (MITI Non-Linear Model): 0.0198 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0780 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): 8.59E-005 Pa (6.44E-007 mm Hg) Log Koa (Koawin est ): 12.202 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0349 Octanol/air (Koa) model: 0.391 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.558 Mackay model : 0.736 Octanol/air (Koa) model: 0.969 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.2428 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.407 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.057306 E-17 cm3/molecule-sec Half-Life = 1.084 Days (at 7E11 mol/cm3) Half-Life = 26.013 Hrs Fraction sorbed to airborne particulates (phi): 0.647 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.194E+005 Log Koc: 5.077 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 = 4.512 (BCF = 3.252e+004) log Kow used: 6.77 (estimated) Volatilization from Water: Henry LC: 1.07E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.079E+004 hours (449.7 days) Half-Life from Model Lake : 1.179E+005 hours (4913 days) Removal In Wastewater Treatment: Total removal: 93.71 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.93 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 0.0233 2.54 1000 Water 1.67 1.44e+003 1000 Soil 32.5 2.88e+003 1000 Sediment 65.8 1.3e+004 0 Persistence Time: 4.6e+003 hr
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