- Charge
4-Chloro-2-methylbenzenediazonium
Cc1cc(ccc1[N+]#N)Cl
InChI=1S/C7H6ClN2/c1-5-4-6(8)2-3-7(5)10-9/h2-4H,1H3/q+1
AJGKQVJZDWHQHJ-UHFFFAOYSA-N
CSID:84056, http://www.chemspider.com/Chemical-Structure.84056.html (accessed 02:05, Oct 3, 2023)
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) = 3.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.26 (Adapted Stein & Brown method) Melting Pt (deg C): 176.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.4E-008 (Modified Grain method) Subcooled liquid VP: 2.38E-006 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): 68.3 log Kow used: 3.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1879.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diazoniums Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.56E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.894E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.55 (KowWin est) Log Kaw used: -1.729 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.279 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3129 Biowin2 (Non-Linear Model) : 0.0746 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4434 (weeks-months) Biowin4 (Primary Survey Model) : 3.2839 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1605 Biowin6 (MITI Non-Linear Model): 0.0808 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9398 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): 0.000317 Pa (2.38E-006 mm Hg) Log Koa (Koawin est ): 5.279 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00945 Octanol/air (Koa) model: 4.67E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.255 Mackay model : 0.431 Octanol/air (Koa) model: 3.73E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.6643 E-12 cm3/molecule-sec Half-Life = 0.277 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.320 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.343 (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 = 2.032 (BCF = 107.6) log Kow used: 3.55 (estimated) Volatilization from Water: Henry LC: 0.000456 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.856 hours Half-Life from Model Lake : 135.1 hours (5.628 days) Removal In Wastewater Treatment: Total removal: 27.81 percent Total biodegradation: 0.17 percent Total sludge adsorption: 12.96 percent Total to Air: 14.68 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.465 6.64 1000 Water 10.7 900 1000 Soil 87.9 1.8e+003 1000 Sediment 0.875 8.1e+003 0 Persistence Time: 943 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.26 (Adapted Stein & Brown method) Melting Pt (deg C): 176.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.4E-008 (Modified Grain method) Subcooled liquid VP: 2.38E-006 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): 68.3 log Kow used: 3.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1879.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diazoniums Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.56E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.894E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.55 (KowWin est) Log Kaw used: -1.729 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.279 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3129 Biowin2 (Non-Linear Model) : 0.0746 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4434 (weeks-months) Biowin4 (Primary Survey Model) : 3.2839 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1605 Biowin6 (MITI Non-Linear Model): 0.0808 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9398 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): 0.000317 Pa (2.38E-006 mm Hg) Log Koa (Koawin est ): 5.279 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00945 Octanol/air (Koa) model: 4.67E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.255 Mackay model : 0.431 Octanol/air (Koa) model: 3.73E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.6643 E-12 cm3/molecule-sec Half-Life = 0.277 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.320 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.343 (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 = 2.032 (BCF = 107.6) log Kow used: 3.55 (estimated) Volatilization from Water: Henry LC: 0.000456 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.856 hours Half-Life from Model Lake : 135.1 hours (5.628 days) Removal In Wastewater Treatment: Total removal: 27.81 percent Total biodegradation: 0.17 percent Total sludge adsorption: 12.96 percent Total to Air: 14.68 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.465 6.64 1000 Water 10.7 900 1000 Soil 87.9 1.8e+003 1000 Sediment 0.875 8.1e+003 0 Persistence Time: 943 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.26 (Adapted Stein & Brown method) Melting Pt (deg C): 176.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.4E-008 (Modified Grain method) Subcooled liquid VP: 2.38E-006 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): 68.3 log Kow used: 3.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1879.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diazoniums Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.56E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.894E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.55 (KowWin est) Log Kaw used: -1.729 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.279 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3129 Biowin2 (Non-Linear Model) : 0.0746 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4434 (weeks-months) Biowin4 (Primary Survey Model) : 3.2839 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1605 Biowin6 (MITI Non-Linear Model): 0.0808 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9398 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): 0.000317 Pa (2.38E-006 mm Hg) Log Koa (Koawin est ): 5.279 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00945 Octanol/air (Koa) model: 4.67E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.255 Mackay model : 0.431 Octanol/air (Koa) model: 3.73E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.6643 E-12 cm3/molecule-sec Half-Life = 0.277 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.320 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.343 (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 = 2.032 (BCF = 107.6) log Kow used: 3.55 (estimated) Volatilization from Water: Henry LC: 0.000456 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.856 hours Half-Life from Model Lake : 135.1 hours (5.628 days) Removal In Wastewater Treatment: Total removal: 27.81 percent Total biodegradation: 0.17 percent Total sludge adsorption: 12.96 percent Total to Air: 14.68 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.465 6.64 1000 Water 10.7 900 1000 Soil 87.9 1.8e+003 1000 Sediment 0.875 8.1e+003 0 Persistence Time: 943 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.26 (Adapted Stein & Brown method) Melting Pt (deg C): 176.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.4E-008 (Modified Grain method) Subcooled liquid VP: 2.38E-006 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): 68.3 log Kow used: 3.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1879.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diazoniums Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.56E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.894E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.55 (KowWin est) Log Kaw used: -1.729 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.279 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3129 Biowin2 (Non-Linear Model) : 0.0746 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4434 (weeks-months) Biowin4 (Primary Survey Model) : 3.2839 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1605 Biowin6 (MITI Non-Linear Model): 0.0808 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9398 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): 0.000317 Pa (2.38E-006 mm Hg) Log Koa (Koawin est ): 5.279 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00945 Octanol/air (Koa) model: 4.67E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.255 Mackay model : 0.431 Octanol/air (Koa) model: 3.73E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.6643 E-12 cm3/molecule-sec Half-Life = 0.277 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.320 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.343 (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 = 2.032 (BCF = 107.6) log Kow used: 3.55 (estimated) Volatilization from Water: Henry LC: 0.000456 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.856 hours Half-Life from Model Lake : 135.1 hours (5.628 days) Removal In Wastewater Treatment: Total removal: 27.81 percent Total biodegradation: 0.17 percent Total sludge adsorption: 12.96 percent Total to Air: 14.68 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.465 6.64 1000 Water 10.7 900 1000 Soil 87.9 1.8e+003 1000 Sediment 0.875 8.1e+003 0 Persistence Time: 943 hr
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