Try beta.chemspider
4-Aminophenyl thiocyanate
c1cc(ccc1N)SC#N
InChI=1S/C7H6N2S/c8-5-10-7-3-1-6(9)2-4-7/h1-4H,9H2
NJYFRQQXXXRJHK-UHFFFAOYSA-N
CSID:68813, http://www.chemspider.com/Chemical-Structure.68813.html (accessed 23:36, 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) = 1.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 318.43 (Adapted Stein & Brown method) Melting Pt (deg C): 87.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000184 (Modified Grain method) Subcooled liquid VP: 0.00073 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): 4096 log Kow used: 1.48 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 376 mg/L (25 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5861 mg/L Wat Sol (Exper. database match) = 376.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.10E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.878E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.48 (KowWin est) Log Kaw used: -6.897 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.377 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4423 Biowin2 (Non-Linear Model) : 0.2629 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7323 (weeks-months) Biowin4 (Primary Survey Model) : 3.5227 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1405 Biowin6 (MITI Non-Linear Model): 0.0720 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): 0.0973 Pa (0.00073 mm Hg) Log Koa (Koawin est ): 8.377 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.08E-005 Octanol/air (Koa) model: 5.85E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00111 Mackay model : 0.00246 Octanol/air (Koa) model: 0.00466 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.6579 E-12 cm3/molecule-sec Half-Life = 0.251 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.009 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00179 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 48.99 Log Koc: 1.690 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 = 0.442 (BCF = 2.769) log Kow used: 1.48 (estimated) Volatilization from Water: Henry LC: 3.1E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.315E+005 hours (9644 days) Half-Life from Model Lake : 2.525E+006 hours (1.052E+005 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 0.0329 6.02 1000 Water 33.9 900 1000 Soil 65.9 1.8e+003 1000 Sediment 0.0848 8.1e+003 0 Persistence Time: 1.12e+003 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 318.43 (Adapted Stein & Brown method) Melting Pt (deg C): 87.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000184 (Modified Grain method) Subcooled liquid VP: 0.00073 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): 4096 log Kow used: 1.48 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 376 mg/L (25 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5861 mg/L Wat Sol (Exper. database match) = 376.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.10E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.878E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.48 (KowWin est) Log Kaw used: -6.897 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.377 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4423 Biowin2 (Non-Linear Model) : 0.2629 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7323 (weeks-months) Biowin4 (Primary Survey Model) : 3.5227 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1405 Biowin6 (MITI Non-Linear Model): 0.0720 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): 0.0973 Pa (0.00073 mm Hg) Log Koa (Koawin est ): 8.377 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.08E-005 Octanol/air (Koa) model: 5.85E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00111 Mackay model : 0.00246 Octanol/air (Koa) model: 0.00466 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.6579 E-12 cm3/molecule-sec Half-Life = 0.251 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.009 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00179 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 48.99 Log Koc: 1.690 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 = 0.442 (BCF = 2.769) log Kow used: 1.48 (estimated) Volatilization from Water: Henry LC: 3.1E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.315E+005 hours (9644 days) Half-Life from Model Lake : 2.525E+006 hours (1.052E+005 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 0.0329 6.02 1000 Water 33.9 900 1000 Soil 65.9 1.8e+003 1000 Sediment 0.0848 8.1e+003 0 Persistence Time: 1.12e+003 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 318.43 (Adapted Stein & Brown method) Melting Pt (deg C): 87.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000184 (Modified Grain method) Subcooled liquid VP: 0.00073 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): 4096 log Kow used: 1.48 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 376 mg/L (25 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5861 mg/L Wat Sol (Exper. database match) = 376.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.10E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.878E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.48 (KowWin est) Log Kaw used: -6.897 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.377 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4423 Biowin2 (Non-Linear Model) : 0.2629 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7323 (weeks-months) Biowin4 (Primary Survey Model) : 3.5227 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1405 Biowin6 (MITI Non-Linear Model): 0.0720 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): 0.0973 Pa (0.00073 mm Hg) Log Koa (Koawin est ): 8.377 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.08E-005 Octanol/air (Koa) model: 5.85E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00111 Mackay model : 0.00246 Octanol/air (Koa) model: 0.00466 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.6579 E-12 cm3/molecule-sec Half-Life = 0.251 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.009 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00179 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 48.99 Log Koc: 1.690 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 = 0.442 (BCF = 2.769) log Kow used: 1.48 (estimated) Volatilization from Water: Henry LC: 3.1E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.315E+005 hours (9644 days) Half-Life from Model Lake : 2.525E+006 hours (1.052E+005 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 0.0329 6.02 1000 Water 33.9 900 1000 Soil 65.9 1.8e+003 1000 Sediment 0.0848 8.1e+003 0 Persistence Time: 1.12e+003 hr
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