2,3-Diaminobenzoic acid
c1cc(c(c(c1)N)N)C(=O)O
InChI=1S/C7H8N2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,8-9H2,(H,10,11)
KKTUQAYCCLMNOA-UHFFFAOYSA-N
CSID:171432, http://www.chemspider.com/Chemical-Structure.171432.html (accessed 05:46, Apr 16, 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) = 0.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 354.08 (Adapted Stein & Brown method) Melting Pt (deg C): 129.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.56E-006 (Modified Grain method) Subcooled liquid VP: 0.000106 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): 3.093e+004 log Kow used: 0.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5717.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Anilines (amino-ortho)-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-014 atm-m3/mole Group Method: 7.56E-015 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.188E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.45 (KowWin est) Log Kaw used: -12.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.708 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3845 Biowin2 (Non-Linear Model) : 0.3674 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6809 (weeks-months) Biowin4 (Primary Survey Model) : 3.4192 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3457 Biowin6 (MITI Non-Linear Model): 0.1803 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2597 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): 0.0141 Pa (0.000106 mm Hg) Log Koa (Koawin est ): 12.708 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000212 Octanol/air (Koa) model: 1.25 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00761 Mackay model : 0.0167 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.8210 E-12 cm3/molecule-sec Half-Life = 0.163 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.950 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0122 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: 0.45 (estimated) Volatilization from Water: Henry LC: 7.56E-015 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.553E+010 hours (3.98E+009 days) Half-Life from Model Lake : 1.042E+012 hours (4.342E+010 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 1.04e-007 3.9 1000 Water 44.6 900 1000 Soil 55.3 1.8e+003 1000 Sediment 0.088 8.1e+003 0 Persistence Time: 998 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 354.08 (Adapted Stein & Brown method) Melting Pt (deg C): 129.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.56E-006 (Modified Grain method) Subcooled liquid VP: 0.000106 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): 3.093e+004 log Kow used: 0.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5717.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Anilines (amino-ortho)-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-014 atm-m3/mole Group Method: 7.56E-015 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.188E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.45 (KowWin est) Log Kaw used: -12.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.708 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3845 Biowin2 (Non-Linear Model) : 0.3674 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6809 (weeks-months) Biowin4 (Primary Survey Model) : 3.4192 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3457 Biowin6 (MITI Non-Linear Model): 0.1803 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2597 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): 0.0141 Pa (0.000106 mm Hg) Log Koa (Koawin est ): 12.708 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000212 Octanol/air (Koa) model: 1.25 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00761 Mackay model : 0.0167 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.8210 E-12 cm3/molecule-sec Half-Life = 0.163 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.950 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0122 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: 0.45 (estimated) Volatilization from Water: Henry LC: 7.56E-015 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.553E+010 hours (3.98E+009 days) Half-Life from Model Lake : 1.042E+012 hours (4.342E+010 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 1.04e-007 3.9 1000 Water 44.6 900 1000 Soil 55.3 1.8e+003 1000 Sediment 0.088 8.1e+003 0 Persistence Time: 998 hr
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