Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
2-Ethyl-7-[(3R,6E)-5-methylene-7-(2-methylphenyl)-6-hepten-3-yl]naphthalene
C(=C/c1ccccc1C)\C(=C)C[C@H](c3cc2cc(ccc2cc3)CC)CC
InChI=1S/C27H30/c1-5-22-12-14-25-15-16-26(19-27(25)18-22)23(6-2)17-20(3)11-13-24-10-8-7-9-21(24)4/h7-16,18-19,23H,3,5-6,17H2,1-2,4H3/b13-11+/t23-/m1/s1
PWMJKVMSNOERBR-ABSORMQESA-N
CSID:8242284, http://www.chemspider.com/Chemical-Structure.8242284.html (accessed 06:32, Jun 6, 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) = 10.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.72 (Adapted Stein & Brown method) Melting Pt (deg C): 173.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.3E-009 (Modified Grain method) Subcooled liquid VP: 2.51E-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): 1.437e-005 log Kow used: 10.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3454e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-004 atm-m3/mole Group Method: 9.09E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.370E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.08 (KowWin est) Log Kaw used: -2.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.256 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7428 Biowin2 (Non-Linear Model) : 0.4269 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1911 (months ) Biowin4 (Primary Survey Model) : 3.1306 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1600 Biowin6 (MITI Non-Linear Model): 0.0064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0944 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.4771 BioHC Half-Life (days) : 29.9952 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.35E-005 Pa (2.51E-007 mm Hg) Log Koa (Koawin est ): 12.256 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0896 Octanol/air (Koa) model: 0.443 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.764 Mackay model : 0.878 Octanol/air (Koa) model: 0.973 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 216.9243 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.592 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 63.180000 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 26.120 Min Fraction sorbed to airborne particulates (phi): 0.821 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.885E+007 Log Koc: 7.589 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 = 0.592 (BCF = 3.909) log Kow used: 10.08 (estimated) Volatilization from Water: Henry LC: 9.09E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 123.2 hours (5.133 days) Half-Life from Model Lake : 1502 hours (62.58 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00321 0.318 1000 Water 1.39 1.44e+003 1000 Soil 29.8 2.88e+003 1000 Sediment 68.8 1.3e+004 0 Persistence Time: 4.69e+003 hr
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