1,4,5,6-Tetrahydrocyclopenta[c]pyrazole-3-carboxylic acid
C1Cc2c([nH]nc2C(=O)O)C1
InChI=1S/C7H8N2O2/c10-7(11)6-4-2-1-3-5(4)8-9-6/h1-3H2,(H,8,9)(H,10,11)
FCYBBDFUBSEGMX-UHFFFAOYSA-N
CSID:678689, http://www.chemspider.com/Chemical-Structure.678689.html (accessed 08:02, Apr 19, 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) = 1.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 347.00 (Adapted Stein & Brown method) Melting Pt (deg C): 126.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-005 (Modified Grain method) Subcooled liquid VP: 0.000155 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): 4609 log Kow used: 1.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8490.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.30E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.602E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.41 (KowWin est) Log Kaw used: -8.664 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.074 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9613 Biowin2 (Non-Linear Model) : 0.9882 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8011 (weeks ) Biowin4 (Primary Survey Model) : 3.4989 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5448 Biowin6 (MITI Non-Linear Model): 0.6377 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7381 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0207 Pa (0.000155 mm Hg) Log Koa (Koawin est ): 10.074 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000145 Octanol/air (Koa) model: 0.00291 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00522 Mackay model : 0.0115 Octanol/air (Koa) model: 0.189 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.8948 E-12 cm3/molecule-sec Half-Life = 0.275 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.300 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00835 (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: 1.41 (estimated) Volatilization from Water: Henry LC: 5.3E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.363E+007 hours (5.678E+005 days) Half-Life from Model Lake : 1.486E+008 hours (6.194E+006 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 0.00113 6.6 1000 Water 30.3 360 1000 Soil 69.6 720 1000 Sediment 0.0689 3.24e+003 0 Persistence Time: 642 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 347.00 (Adapted Stein & Brown method) Melting Pt (deg C): 126.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-005 (Modified Grain method) Subcooled liquid VP: 0.000155 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): 4609 log Kow used: 1.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8490.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.30E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.602E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.41 (KowWin est) Log Kaw used: -8.664 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.074 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9613 Biowin2 (Non-Linear Model) : 0.9882 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8011 (weeks ) Biowin4 (Primary Survey Model) : 3.4989 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5448 Biowin6 (MITI Non-Linear Model): 0.6377 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7381 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0207 Pa (0.000155 mm Hg) Log Koa (Koawin est ): 10.074 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000145 Octanol/air (Koa) model: 0.00291 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00522 Mackay model : 0.0115 Octanol/air (Koa) model: 0.189 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.8948 E-12 cm3/molecule-sec Half-Life = 0.275 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.300 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00835 (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: 1.41 (estimated) Volatilization from Water: Henry LC: 5.3E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.363E+007 hours (5.678E+005 days) Half-Life from Model Lake : 1.486E+008 hours (6.194E+006 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 0.00113 6.6 1000 Water 30.3 360 1000 Soil 69.6 720 1000 Sediment 0.0689 3.24e+003 0 Persistence Time: 642 hr
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