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1H-Indole-3-carbonitrile
c1ccc2c(c1)c(c[nH]2)C#N
InChI=1S/C9H6N2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H
CHIFTAQVXHNVRW-UHFFFAOYSA-N
CSID:200562, http://www.chemspider.com/Chemical-Structure.200562.html (accessed 13:50, Apr 23, 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) = 1.60 Log Kow (Exper. database match) = 2.32 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 313.23 (Adapted Stein & Brown method) Melting Pt (deg C): 89.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.41E-005 (Modified Grain method) MP (exp database): 179-182 deg C Subcooled liquid VP: 0.000964 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): 465.1 log Kow used: 2.32 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 201.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.56E-009 atm-m3/mole Group Method: 1.65E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.692E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.32 (exp database) Log Kaw used: -6.456 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.776 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9869 Biowin2 (Non-Linear Model) : 0.9964 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8026 (weeks ) Biowin4 (Primary Survey Model) : 3.5774 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4020 Biowin6 (MITI Non-Linear Model): 0.3222 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3589 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): 0.129 Pa (0.000964 mm Hg) Log Koa (Koawin est ): 8.776 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.33E-005 Octanol/air (Koa) model: 0.000147 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000842 Mackay model : 0.00186 Octanol/air (Koa) model: 0.0116 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.1920 E-12 cm3/molecule-sec Half-Life = 0.393 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.720 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00135 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 603.2 Log Koc: 2.780 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 = 1.086 (BCF = 12.2) log Kow used: 2.32 (expkow database) Volatilization from Water: Henry LC: 1.65E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.231E+004 hours (1763 days) Half-Life from Model Lake : 4.617E+005 hours (1.924E+004 days) Removal In Wastewater Treatment: Total removal: 2.68 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.58 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 0.227 9.44 1000 Water 22 360 1000 Soil 77.7 720 1000 Sediment 0.116 3.24e+003 0 Persistence Time: 633 hr
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