Try beta.chemspider
(4,5-Dibenzyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)acetonitrile
CC1(CC(C(CO1)Cc2ccccc2)(CC#N)Cc3ccccc3)C
InChI=1S/C23H27NO/c1-22(2)18-23(13-14-24,16-20-11-7-4-8-12-20)21(17-25-22)15-19-9-5-3-6-10-19/h3-12,21H,13,15-18H2,1-2H3
SIEWHMGJYVAERM-UHFFFAOYSA-N
CSID:2582529, http://www.chemspider.com/Chemical-Structure.2582529.html (accessed 14:08, May 11, 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) = 6.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.78 (Adapted Stein & Brown method) Melting Pt (deg C): 170.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.95E-008 (Modified Grain method) Subcooled liquid VP: 6.25E-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): 0.03025 log Kow used: 6.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.065492 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-009 atm-m3/mole Group Method: 4.99E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.829E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.03 (KowWin est) Log Kaw used: -7.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.322 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5461 Biowin2 (Non-Linear Model) : 0.6887 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8413 (months ) Biowin4 (Primary Survey Model) : 2.8575 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0013 Biowin6 (MITI Non-Linear Model): 0.0120 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1849 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): 8.33E-005 Pa (6.25E-007 mm Hg) Log Koa (Koawin est ): 13.322 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.036 Octanol/air (Koa) model: 5.15 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.565 Mackay model : 0.742 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.4593 E-12 cm3/molecule-sec Half-Life = 0.310 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.725 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.654 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.079E+005 Log Koc: 5.033 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 = 3.939 (BCF = 8699) log Kow used: 6.03 (estimated) Volatilization from Water: Henry LC: 1.25E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.553E+005 hours (3.564E+004 days) Half-Life from Model Lake : 9.331E+006 hours (3.888E+005 days) Removal In Wastewater Treatment: Total removal: 92.28 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.51 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 0.00765 7.45 1000 Water 2.38 1.44e+003 1000 Soil 48.7 2.88e+003 1000 Sediment 48.9 1.3e+004 0 Persistence Time: 5.1e+003 hr
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