Try beta.chemspider
- 1 of 1 defined stereocentres
(7R)-3-Methoxybicyclo[4.2.0]octa-1,3,5-trien-7-ol
O[C@H]2c1ccc(OC)cc1C2
InChI=1S/C9H10O2/c1-11-7-2-3-8-6(4-7)5-9(8)10/h2-4,9-10H,5H2,1H3/t9-/m1/s1
KJDODYLPZDSWCP-SECBINFHSA-N
CSID:5412591, http://www.chemspider.com/Chemical-Structure.5412591.html (accessed 07:31, Jun 17, 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) = 1.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 257.02 (Adapted Stein & Brown method) Melting Pt (deg C): 55.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00107 (Modified Grain method) Subcooled liquid VP: 0.00204 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): 1.239e+004 log Kow used: 1.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6284.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.26E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.707E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.52 (KowWin est) Log Kaw used: -6.592 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.112 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0214 Biowin2 (Non-Linear Model) : 0.9920 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8943 (weeks ) Biowin4 (Primary Survey Model) : 3.7691 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5813 Biowin6 (MITI Non-Linear Model): 0.7378 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6923 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): 0.272 Pa (0.00204 mm Hg) Log Koa (Koawin est ): 8.112 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.1E-005 Octanol/air (Koa) model: 3.18E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000398 Mackay model : 0.000882 Octanol/air (Koa) model: 0.00254 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.9311 E-12 cm3/molecule-sec Half-Life = 0.157 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.889 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00064 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 19.23 Log Koc: 1.284 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 = 0.469 (BCF = 2.942) log Kow used: 1.52 (estimated) Volatilization from Water: Henry LC: 6.26E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.146E+005 hours (4776 days) Half-Life from Model Lake : 1.25E+006 hours (5.21E+004 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 0.101 3.78 1000 Water 30.9 360 1000 Soil 69 720 1000 Sediment 0.0741 3.24e+003 0 Persistence Time: 568 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 257.02 (Adapted Stein & Brown method) Melting Pt (deg C): 55.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00107 (Modified Grain method) Subcooled liquid VP: 0.00204 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): 1.239e+004 log Kow used: 1.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6284.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.26E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.707E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.52 (KowWin est) Log Kaw used: -6.592 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.112 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0214 Biowin2 (Non-Linear Model) : 0.9920 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8943 (weeks ) Biowin4 (Primary Survey Model) : 3.7691 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5813 Biowin6 (MITI Non-Linear Model): 0.7378 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6923 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): 0.272 Pa (0.00204 mm Hg) Log Koa (Koawin est ): 8.112 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.1E-005 Octanol/air (Koa) model: 3.18E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000398 Mackay model : 0.000882 Octanol/air (Koa) model: 0.00254 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.9311 E-12 cm3/molecule-sec Half-Life = 0.157 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.889 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00064 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 19.23 Log Koc: 1.284 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 = 0.469 (BCF = 2.942) log Kow used: 1.52 (estimated) Volatilization from Water: Henry LC: 6.26E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.146E+005 hours (4776 days) Half-Life from Model Lake : 1.25E+006 hours (5.21E+004 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 0.101 3.78 1000 Water 30.9 360 1000 Soil 69 720 1000 Sediment 0.0741 3.24e+003 0 Persistence Time: 568 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight