- 1 of 1 defined stereocentres
1-[(1S)-2,2-Diphenylcyclopropyl]-4-methoxybenzene
COc1ccc(cc1)[C@@H]2CC2(c3ccccc3)c4ccccc4
InChI=1S/C22H20O/c1-23-20-14-12-17(13-15-20)21-16-22(21,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,21H,16H2,1H3/t21-/m0/s1
XKOKHRGFYCHUJN-NRFANRHFSA-N
CSID:5026350, http://www.chemspider.com/Chemical-Structure.5026350.html (accessed 21:33, Mar 28, 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): 405.76 (Adapted Stein & Brown method) Melting Pt (deg C): 146.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.52E-007 (Modified Grain method) Subcooled liquid VP: 6.02E-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): 0.06119 log Kow used: 6.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0020184 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.78E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.274E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.21 (KowWin est) Log Kaw used: -4.138 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.348 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8634 Biowin2 (Non-Linear Model) : 0.9690 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2342 (months ) Biowin4 (Primary Survey Model) : 3.2793 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2067 Biowin6 (MITI Non-Linear Model): 0.0976 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5007 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): 0.000803 Pa (6.02E-006 mm Hg) Log Koa (Koawin est ): 10.348 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00374 Octanol/air (Koa) model: 0.00547 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.119 Mackay model : 0.23 Octanol/air (Koa) model: 0.304 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.3854 E-12 cm3/molecule-sec Half-Life = 0.302 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.627 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.175 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.026E+006 Log Koc: 6.011 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 = 4.079 (BCF = 1.199e+004) log Kow used: 6.21 (estimated) Volatilization from Water: Henry LC: 1.78E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 571.9 hours (23.83 days) Half-Life from Model Lake : 6384 hours (266 days) Removal In Wastewater Treatment: Total removal: 92.87 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.10 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 0.0731 7.26 1000 Water 2.43 1.44e+003 1000 Soil 35.2 2.88e+003 1000 Sediment 62.3 1.3e+004 0 Persistence Time: 4.11e+003 hr
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