3-(2-Hydroxy-1-naphthyl)propanenitrile
c1ccc2c(c1)ccc(c2CCC#N)O
InChI=1S/C13H11NO/c14-9-3-6-12-11-5-2-1-4-10(11)7-8-13(12)15/h1-2,4-5,7-8,15H,3,6H2
KMFUGGDHCILVAX-UHFFFAOYSA-N
CSID:192513, http://www.chemspider.com/Chemical-Structure.192513.html (accessed 14:18, Nov 30, 2023)
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) = 2.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 373.60 (Adapted Stein & Brown method) Melting Pt (deg C): 131.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.44E-007 (Modified Grain method) Subcooled liquid VP: 8.62E-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): 419.1 log Kow used: 2.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 574.54 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.33E-011 atm-m3/mole Group Method: 6.74E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.607E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.75 (KowWin est) Log Kaw used: -8.866 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.616 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1311 Biowin2 (Non-Linear Model) : 0.9982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6624 (weeks-months) Biowin4 (Primary Survey Model) : 3.4691 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3043 Biowin6 (MITI Non-Linear Model): 0.1946 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2484 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): 0.00115 Pa (8.62E-006 mm Hg) Log Koa (Koawin est ): 11.616 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00261 Octanol/air (Koa) model: 0.101 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0862 Mackay model : 0.173 Octanol/air (Koa) model: 0.89 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 129.3884 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.992 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.129 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6257 Log Koc: 3.796 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 = 1.417 (BCF = 26.11) log Kow used: 2.75 (estimated) Volatilization from Water: Henry LC: 6.74E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.22E+008 hours (5.083E+006 days) Half-Life from Model Lake : 1.331E+009 hours (5.545E+007 days) Removal In Wastewater Treatment: Total removal: 4.05 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.94 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 5.9e-005 1.98 1000 Water 14.1 900 1000 Soil 85.7 1.8e+003 1000 Sediment 0.187 8.1e+003 0 Persistence Time: 1.73e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight