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- Charge
Phenylazanide
[NH-]c1ccccc1
InChI=1S/C6H6N/c7-6-4-2-1-3-5-6/h1-5,7H/q-1
XRMLOZSMCSUBTL-UHFFFAOYSA-N
Date of deprecation: 10:31, May 6, 2014 Reason for deprecation: Deprecate record: Structures identified as erroneous in external review, common reasons were; incorrect salts, polycarbanions, name-to-structure conversion errors, duplication of chemical species and covalent representation of ionic species.
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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) = 1.08 Log Kow (Exper. database match) = 0.90 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 183.99 (Adapted Stein & Brown method) Melting Pt (deg C): -6.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.791 (Mean VP of Antoine & Grain methods) MP (exp database): -6 deg C BP (exp database): 184.1 deg C VP (exp database): 4.90E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.082e+004 log Kow used: 0.90 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 3.6e+004 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18790 mg/L Wat Sol (Exper. database match) = 36000.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.90E-006 atm-m3/mole Group Method: 2.18E-006 atm-m3/mole Exper Database: 2.02E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.656E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.90 (exp database) Log Kaw used: -4.083 (exp database) Log Koa (KOAWIN v1.10 estimate): 4.983 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5975 Biowin2 (Non-Linear Model) : 0.8290 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8804 (weeks ) Biowin4 (Primary Survey Model) : 3.6099 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3185 Biowin6 (MITI Non-Linear Model): 0.3125 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2993 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): 65.3 Pa (0.49 mm Hg) Log Koa (Koawin est ): 4.983 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.59E-008 Octanol/air (Koa) model: 2.36E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.66E-006 Mackay model : 3.67E-006 Octanol/air (Koa) model: 1.89E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.6465 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.192 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.67E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 44.78 Log Koc: 1.651 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 = 0.500 (BCF = 3.162) log Kow used: 0.90 (expkow database) Volatilization from Water: Henry LC: 2.02E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 280.7 hours (11.7 days) Half-Life from Model Lake : 3143 hours (131 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 percent Total to Air: 0.11 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.336 2.29 1000 Water 45 360 1000 Soil 54.6 720 1000 Sediment 0.0886 3.24e+003 0 Persistence Time: 346 hr
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