Try beta.chemspider
- 2 of 2 defined stereocentres
(1R,5R)-Bicyclo[3.3.1]nona-3,7-diene-2,6-dione
O=C1\C=C/[C@@H]2C(=O)\C=C/[C@H]1C2
InChI=1S/C9H8O2/c10-8-3-1-6-5-7(8)2-4-9(6)11/h1-4,6-7H,5H2/t6-,7-/m0/s1
FEKKORHLKPVNDZ-BQBZGAKWSA-N
CSID:9041773, http://www.chemspider.com/Chemical-Structure.9041773.html (accessed 00:15, Jul 7, 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) = 0.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 269.27 (Adapted Stein & Brown method) Melting Pt (deg C): 62.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00747 (Modified Grain method) Subcooled liquid VP: 0.0167 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): 1.604e+004 log Kow used: 0.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 622.81 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.43E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.079E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.80 (KowWin est) Log Kaw used: -6.742 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.542 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6907 Biowin2 (Non-Linear Model) : 0.4997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8268 (weeks ) Biowin4 (Primary Survey Model) : 3.5895 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5762 Biowin6 (MITI Non-Linear Model): 0.5017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2829 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): 2.23 Pa (0.0167 mm Hg) Log Koa (Koawin est ): 7.542 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.35E-006 Octanol/air (Koa) model: 8.55E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.87E-005 Mackay model : 0.000108 Octanol/air (Koa) model: 0.000684 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 119.3054 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.076 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec Half-Life = 0.504 Days (at 7E11 mol/cm3) Half-Life = 12.090 Hrs Fraction sorbed to airborne particulates (phi): 7.82E-005 (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: 0.80 (estimated) Volatilization from Water: Henry LC: 4.43E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.609E+005 hours (6703 days) Half-Life from Model Lake : 1.755E+006 hours (7.313E+004 days) Removal In Wastewater Treatment: Total removal: 1.87 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 0.0711 1.83 1000 Water 38.5 360 1000 Soil 61.3 720 1000 Sediment 0.0747 3.24e+003 0 Persistence Time: 501 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 269.27 (Adapted Stein & Brown method) Melting Pt (deg C): 62.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00747 (Modified Grain method) Subcooled liquid VP: 0.0167 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): 1.604e+004 log Kow used: 0.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 622.81 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.43E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.079E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.80 (KowWin est) Log Kaw used: -6.742 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.542 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6907 Biowin2 (Non-Linear Model) : 0.4997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8268 (weeks ) Biowin4 (Primary Survey Model) : 3.5895 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5762 Biowin6 (MITI Non-Linear Model): 0.5017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2829 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): 2.23 Pa (0.0167 mm Hg) Log Koa (Koawin est ): 7.542 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.35E-006 Octanol/air (Koa) model: 8.55E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.87E-005 Mackay model : 0.000108 Octanol/air (Koa) model: 0.000684 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 119.3054 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.076 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec Half-Life = 0.504 Days (at 7E11 mol/cm3) Half-Life = 12.090 Hrs Fraction sorbed to airborne particulates (phi): 7.82E-005 (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: 0.80 (estimated) Volatilization from Water: Henry LC: 4.43E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.609E+005 hours (6703 days) Half-Life from Model Lake : 1.755E+006 hours (7.313E+004 days) Removal In Wastewater Treatment: Total removal: 1.87 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 0.0711 1.83 1000 Water 38.5 360 1000 Soil 61.3 720 1000 Sediment 0.0747 3.24e+003 0 Persistence Time: 501 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 269.27 (Adapted Stein & Brown method) Melting Pt (deg C): 62.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00747 (Modified Grain method) Subcooled liquid VP: 0.0167 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): 1.604e+004 log Kow used: 0.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 622.81 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.43E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.079E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.80 (KowWin est) Log Kaw used: -6.742 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.542 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6907 Biowin2 (Non-Linear Model) : 0.4997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8268 (weeks ) Biowin4 (Primary Survey Model) : 3.5895 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5762 Biowin6 (MITI Non-Linear Model): 0.5017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2829 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): 2.23 Pa (0.0167 mm Hg) Log Koa (Koawin est ): 7.542 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.35E-006 Octanol/air (Koa) model: 8.55E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.87E-005 Mackay model : 0.000108 Octanol/air (Koa) model: 0.000684 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 119.3054 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.076 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec Half-Life = 0.504 Days (at 7E11 mol/cm3) Half-Life = 12.090 Hrs Fraction sorbed to airborne particulates (phi): 7.82E-005 (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: 0.80 (estimated) Volatilization from Water: Henry LC: 4.43E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.609E+005 hours (6703 days) Half-Life from Model Lake : 1.755E+006 hours (7.313E+004 days) Removal In Wastewater Treatment: Total removal: 1.87 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 0.0711 1.83 1000 Water 38.5 360 1000 Soil 61.3 720 1000 Sediment 0.0747 3.24e+003 0 Persistence Time: 501 hr
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