Try beta.chemspider
- 1 of 1 defined stereocentres
[(1S)-2,2-Difluorocyclopropyl]methanol
FC1(F)[C@H](CO)C1
InChI=1S/C4H6F2O/c5-4(6)1-3(4)2-7/h3,7H,1-2H2/t3-/m0/s1
XOLSMTBBIZDHSG-VKHMYHEASA-N
CSID:5509831, http://www.chemspider.com/Chemical-Structure.5509831.html (accessed 15:53, Jul 6, 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) = 0.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 103.20 (Adapted Stein & Brown method) Melting Pt (deg C): -46.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 17 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.533e+005 log Kow used: 0.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13189 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-005 atm-m3/mole Group Method: 9.52E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.577E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.43 (KowWin est) Log Kaw used: -3.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.777 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6709 Biowin2 (Non-Linear Model) : 0.7044 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9082 (weeks ) Biowin4 (Primary Survey Model) : 3.6678 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7357 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5800 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): 2.12E+003 Pa (15.9 mm Hg) Log Koa (Koawin est ): 3.777 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42E-009 Octanol/air (Koa) model: 1.47E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.11E-008 Mackay model : 1.13E-007 Octanol/air (Koa) model: 1.18E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.1623 E-12 cm3/molecule-sec Half-Life = 2.570 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 30.836 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 8.22E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.132 Log Koc: 0.788 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: 0.43 (estimated) Volatilization from Water: Henry LC: 9.52E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 65 hours (2.708 days) Half-Life from Model Lake : 796.3 hours (33.18 days) Removal In Wastewater Treatment: Total removal: 2.38 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.53 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 5.2 61.7 1000 Water 45.5 360 1000 Soil 49.2 720 1000 Sediment 0.0853 3.24e+003 0 Persistence Time: 344 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 103.20 (Adapted Stein & Brown method) Melting Pt (deg C): -46.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 17 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.533e+005 log Kow used: 0.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13189 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-005 atm-m3/mole Group Method: 9.52E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.577E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.43 (KowWin est) Log Kaw used: -3.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.777 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6709 Biowin2 (Non-Linear Model) : 0.7044 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9082 (weeks ) Biowin4 (Primary Survey Model) : 3.6678 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7357 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5800 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): 2.12E+003 Pa (15.9 mm Hg) Log Koa (Koawin est ): 3.777 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42E-009 Octanol/air (Koa) model: 1.47E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.11E-008 Mackay model : 1.13E-007 Octanol/air (Koa) model: 1.18E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.1623 E-12 cm3/molecule-sec Half-Life = 2.570 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 30.836 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 8.22E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.132 Log Koc: 0.788 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: 0.43 (estimated) Volatilization from Water: Henry LC: 9.52E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 65 hours (2.708 days) Half-Life from Model Lake : 796.3 hours (33.18 days) Removal In Wastewater Treatment: Total removal: 2.38 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.53 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 5.2 61.7 1000 Water 45.5 360 1000 Soil 49.2 720 1000 Sediment 0.0853 3.24e+003 0 Persistence Time: 344 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 103.20 (Adapted Stein & Brown method) Melting Pt (deg C): -46.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 17 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.533e+005 log Kow used: 0.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13189 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-005 atm-m3/mole Group Method: 9.52E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.577E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.43 (KowWin est) Log Kaw used: -3.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.777 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6709 Biowin2 (Non-Linear Model) : 0.7044 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9082 (weeks ) Biowin4 (Primary Survey Model) : 3.6678 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7357 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5800 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): 2.12E+003 Pa (15.9 mm Hg) Log Koa (Koawin est ): 3.777 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42E-009 Octanol/air (Koa) model: 1.47E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.11E-008 Mackay model : 1.13E-007 Octanol/air (Koa) model: 1.18E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.1623 E-12 cm3/molecule-sec Half-Life = 2.570 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 30.836 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 8.22E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.132 Log Koc: 0.788 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: 0.43 (estimated) Volatilization from Water: Henry LC: 9.52E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 65 hours (2.708 days) Half-Life from Model Lake : 796.3 hours (33.18 days) Removal In Wastewater Treatment: Total removal: 2.38 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.53 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 5.2 61.7 1000 Water 45.5 360 1000 Soil 49.2 720 1000 Sediment 0.0853 3.24e+003 0 Persistence Time: 344 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight