4-(2-Aminocyclopropyl)phenol
c1cc(ccc1C2CC2N)O
InChI=1S/C9H11NO/c10-9-5-8(9)6-1-3-7(11)4-2-6/h1-4,8-9,11H,5,10H2
HADIWKXZWHXEDX-UHFFFAOYSA-N
CSID:507122, http://www.chemspider.com/Chemical-Structure.507122.html (accessed 09:47, 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) = 1.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 273.63 (Adapted Stein & Brown method) Melting Pt (deg C): 72.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00104 (Modified Grain method) Subcooled liquid VP: 0.00295 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): 3.478e+005 log Kow used: 1.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7184e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.95E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.870E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.09 (KowWin est) Log Kaw used: -8.694 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.784 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0008 Biowin2 (Non-Linear Model) : 0.9703 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8754 (weeks ) Biowin4 (Primary Survey Model) : 3.6469 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4211 Biowin6 (MITI Non-Linear Model): 0.3258 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5504 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): 0.393 Pa (0.00295 mm Hg) Log Koa (Koawin est ): 9.784 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.63E-006 Octanol/air (Koa) model: 0.00149 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000275 Mackay model : 0.00061 Octanol/air (Koa) model: 0.107 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.8780 E-12 cm3/molecule-sec Half-Life = 0.173 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.074 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000443 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 401.9 Log Koc: 2.604 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 = 0.139 (BCF = 1.376) log Kow used: 1.09 (estimated) Volatilization from Water: Henry LC: 4.95E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.445E+007 hours (6.02E+005 days) Half-Life from Model Lake : 1.576E+008 hours (6.567E+006 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.0011 4.15 1000 Water 33.8 360 1000 Soil 66.1 720 1000 Sediment 0.0691 3.24e+003 0 Persistence Time: 614 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 273.63 (Adapted Stein & Brown method) Melting Pt (deg C): 72.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00104 (Modified Grain method) Subcooled liquid VP: 0.00295 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): 3.478e+005 log Kow used: 1.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7184e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.95E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.870E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.09 (KowWin est) Log Kaw used: -8.694 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.784 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0008 Biowin2 (Non-Linear Model) : 0.9703 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8754 (weeks ) Biowin4 (Primary Survey Model) : 3.6469 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4211 Biowin6 (MITI Non-Linear Model): 0.3258 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5504 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): 0.393 Pa (0.00295 mm Hg) Log Koa (Koawin est ): 9.784 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.63E-006 Octanol/air (Koa) model: 0.00149 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000275 Mackay model : 0.00061 Octanol/air (Koa) model: 0.107 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.8780 E-12 cm3/molecule-sec Half-Life = 0.173 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.074 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000443 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 401.9 Log Koc: 2.604 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 = 0.139 (BCF = 1.376) log Kow used: 1.09 (estimated) Volatilization from Water: Henry LC: 4.95E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.445E+007 hours (6.02E+005 days) Half-Life from Model Lake : 1.576E+008 hours (6.567E+006 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.0011 4.15 1000 Water 33.8 360 1000 Soil 66.1 720 1000 Sediment 0.0691 3.24e+003 0 Persistence Time: 614 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 273.63 (Adapted Stein & Brown method) Melting Pt (deg C): 72.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00104 (Modified Grain method) Subcooled liquid VP: 0.00295 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): 3.478e+005 log Kow used: 1.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7184e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.95E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.870E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.09 (KowWin est) Log Kaw used: -8.694 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.784 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0008 Biowin2 (Non-Linear Model) : 0.9703 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8754 (weeks ) Biowin4 (Primary Survey Model) : 3.6469 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4211 Biowin6 (MITI Non-Linear Model): 0.3258 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5504 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): 0.393 Pa (0.00295 mm Hg) Log Koa (Koawin est ): 9.784 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.63E-006 Octanol/air (Koa) model: 0.00149 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000275 Mackay model : 0.00061 Octanol/air (Koa) model: 0.107 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.8780 E-12 cm3/molecule-sec Half-Life = 0.173 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.074 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000443 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 401.9 Log Koc: 2.604 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 = 0.139 (BCF = 1.376) log Kow used: 1.09 (estimated) Volatilization from Water: Henry LC: 4.95E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.445E+007 hours (6.02E+005 days) Half-Life from Model Lake : 1.576E+008 hours (6.567E+006 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.0011 4.15 1000 Water 33.8 360 1000 Soil 66.1 720 1000 Sediment 0.0691 3.24e+003 0 Persistence Time: 614 hr
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