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2-Aminobenzonitrile
c1ccc(c(c1)C#N)N
InChI=1S/C7H6N2/c8-5-6-3-1-2-4-7(6)9/h1-4H,9H2
HLCPWBZNUKCSBN-UHFFFAOYSA-N
CSID:65745, http://www.chemspider.com/Chemical-Structure.65745.html (accessed 15:46, May 28, 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) = 1.17 Log Kow (Exper. database match) = 1.40 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 259.81 (Adapted Stein & Brown method) Melting Pt (deg C): 52.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00785 (Modified Grain method) MP (exp database): 51 deg C BP (exp database): 263 deg C Subcooled liquid VP: 0.0136 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): 3530 log Kow used: 1.40 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7041.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-008 atm-m3/mole Group Method: 1.81E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.457E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.40 (exp database) Log Kaw used: -6.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.524 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7646 Biowin2 (Non-Linear Model) : 0.9832 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7208 (weeks-months) Biowin4 (Primary Survey Model) : 3.5037 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3075 Biowin6 (MITI Non-Linear Model): 0.1983 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1765 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): 1.81 Pa (0.0136 mm Hg) Log Koa (Koawin est ): 7.524 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.65E-006 Octanol/air (Koa) model: 8.2E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.98E-005 Mackay model : 0.000132 Octanol/air (Koa) model: 0.000656 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.0073 E-12 cm3/molecule-sec Half-Life = 0.563 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.753 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.6E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 27.12 Log Koc: 1.433 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 = 0.378 (BCF = 2.388) log Kow used: 1.40 (expkow database) Volatilization from Water: Henry LC: 1.81E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.516E+004 hours (1465 days) Half-Life from Model Lake : 3.837E+005 hours (1.599E+004 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 0.174 13.5 1000 Water 36.4 900 1000 Soil 63.3 1.8e+003 1000 Sediment 0.0875 8.1e+003 0 Persistence Time: 1e+003 hr
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