Try beta.chemspider
4-Chloro-1,3-benzenediamine
c1cc(c(cc1N)N)Cl
InChI=1S/C6H7ClN2/c7-5-2-1-4(8)3-6(5)9/h1-3H,8-9H2
ZWUBBMDHSZDNTA-UHFFFAOYSA-N
CSID:19941, http://www.chemspider.com/Chemical-Structure.19941.html (accessed 10:57, 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) = 0.25 Log Kow (Exper. database match) = 0.85 Exper. Ref: Bronaugh,RL & Congdon,ER (1984) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 280.29 (Adapted Stein & Brown method) Melting Pt (deg C): 70.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00206 (Modified Grain method) Subcooled liquid VP: 0.00552 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): 1.535e+004 log Kow used: 0.85 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11014 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Anilines (amino-meta) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.99E-010 atm-m3/mole Group Method: 7.56E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.518E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.85 (exp database) Log Kaw used: -7.690 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.540 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0297 Biowin2 (Non-Linear Model) : 0.0078 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4076 (weeks-months) Biowin4 (Primary Survey Model) : 3.2599 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0034 Biowin6 (MITI Non-Linear Model): 0.0198 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4081 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): 0.736 Pa (0.00552 mm Hg) Log Koa (Koawin est ): 8.540 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.08E-006 Octanol/air (Koa) model: 8.51E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000147 Mackay model : 0.000326 Octanol/air (Koa) model: 0.00676 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.642 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000237 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 119.9 Log Koc: 2.079 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: 0.85 (expkow database) Volatilization from Water: Henry LC: 7.56E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.248E+005 hours (3.853E+004 days) Half-Life from Model Lake : 1.009E+007 hours (4.204E+005 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.00908 1.28 1000 Water 42.8 900 1000 Soil 57.1 1.8e+003 1000 Sediment 0.088 8.1e+003 0 Persistence Time: 973 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.25 Log Kow (Exper. database match) = 0.85 Exper. Ref: Bronaugh,RL & Congdon,ER (1984) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 280.29 (Adapted Stein & Brown method) Melting Pt (deg C): 70.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00206 (Modified Grain method) Subcooled liquid VP: 0.00552 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): 1.535e+004 log Kow used: 0.85 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11014 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Anilines (amino-meta) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.99E-010 atm-m3/mole Group Method: 7.56E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.518E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.85 (exp database) Log Kaw used: -7.690 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.540 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0297 Biowin2 (Non-Linear Model) : 0.0078 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4076 (weeks-months) Biowin4 (Primary Survey Model) : 3.2599 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0034 Biowin6 (MITI Non-Linear Model): 0.0198 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4081 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): 0.736 Pa (0.00552 mm Hg) Log Koa (Koawin est ): 8.540 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.08E-006 Octanol/air (Koa) model: 8.51E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000147 Mackay model : 0.000326 Octanol/air (Koa) model: 0.00676 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.642 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000237 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 119.9 Log Koc: 2.079 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: 0.85 (expkow database) Volatilization from Water: Henry LC: 7.56E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.248E+005 hours (3.853E+004 days) Half-Life from Model Lake : 1.009E+007 hours (4.204E+005 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.00908 1.28 1000 Water 42.8 900 1000 Soil 57.1 1.8e+003 1000 Sediment 0.088 8.1e+003 0 Persistence Time: 973 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight