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6-(Tritylamino)hexanenitrile
c1ccc(cc1)C(c2ccccc2)(c3ccccc3)NCCCCCC#N
InChI=1S/C25H26N2/c26-20-12-1-2-13-21-27-25(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24/h3-11,14-19,27H,1-2,12-13,21H2
JHMFWDZLXCTOEP-UHFFFAOYSA-N
CSID:496483, http://www.chemspider.com/Chemical-Structure.496483.html (accessed 18:13, May 8, 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) = 5.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.69 (Adapted Stein & Brown method) Melting Pt (deg C): 198.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.19E-010 (Modified Grain method) Subcooled liquid VP: 4.2E-008 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): 0.3407 log Kow used: 5.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.066164 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.475E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.83 (KowWin est) Log Kaw used: -9.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.165 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2399 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2117 (months ) Biowin4 (Primary Survey Model) : 3.1756 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2004 Biowin6 (MITI Non-Linear Model): 0.0320 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0322 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): 5.6E-006 Pa (4.2E-008 mm Hg) Log Koa (Koawin est ): 15.165 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.536 Octanol/air (Koa) model: 359 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.951 Mackay model : 0.977 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.7535 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.430 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.821E+006 Log Koc: 6.765 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 = 3.786 (BCF = 6111) log Kow used: 5.83 (estimated) Volatilization from Water: Henry LC: 1.13E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.755E+007 hours (4.065E+006 days) Half-Life from Model Lake : 1.064E+009 hours (4.434E+007 days) Removal In Wastewater Treatment: Total removal: 91.27 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.51 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 0.000877 2.86 1000 Water 2.88 1.44e+003 1000 Soil 53.1 2.88e+003 1000 Sediment 44.1 1.3e+004 0 Persistence Time: 4.88e+003 hr
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