Try beta.chemspider
7,12-Dimethyl-8-tetraphenecarbonitrile
Cc1c2cccc(c2c(c3c1c4ccccc4cc3)C)C#N
InChI=1S/C21H15N/c1-13-18-11-10-15-6-3-4-8-19(15)21(18)14(2)17-9-5-7-16(12-22)20(13)17/h3-11H,1-2H3
SKUYSBCTPIYMFW-UHFFFAOYSA-N
CSID:40284, http://www.chemspider.com/Chemical-Structure.40284.html (accessed 10:29, May 12, 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) = 6.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.18 (Adapted Stein & Brown method) Melting Pt (deg C): 189.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.11E-009 (Modified Grain method) Subcooled liquid VP: 1.64E-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): 0.003623 log Kow used: 6.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00070488 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.90E-008 atm-m3/mole Group Method: 1.69E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.178E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.16 (KowWin est) Log Kaw used: -5.618 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.778 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3726 Biowin2 (Non-Linear Model) : 0.0047 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5460 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5373 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1036 Biowin6 (MITI Non-Linear Model): 0.0249 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7663 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): 2.19E-005 Pa (1.64E-007 mm Hg) Log Koa (Koawin est ): 11.778 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.137 Octanol/air (Koa) model: 0.147 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.832 Mackay model : 0.916 Octanol/air (Koa) model: 0.922 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.5985 E-12 cm3/molecule-sec Half-Life = 0.435 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.218 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.874 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.989E+005 Log Koc: 5.601 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 = 4.045 (BCF = 1.11e+004) log Kow used: 6.16 (estimated) Volatilization from Water: Henry LC: 1.69E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.811E+004 hours (2421 days) Half-Life from Model Lake : 6.341E+005 hours (2.642E+004 days) Removal In Wastewater Treatment: Total removal: 92.73 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.96 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 0.0254 10.4 1000 Water 1.21 4.32e+003 1000 Soil 51.2 8.64e+003 1000 Sediment 47.5 3.89e+004 0 Persistence Time: 1.08e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight