Try beta.chemspider
- 2 of 2 defined stereocentres
(1R,2R)-2-Fluorocyclohexanamine
C1CC[C@H]([C@@H](C1)N)F
InChI=1S/C6H12FN/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,8H2/t5-,6-/m1/s1
ZFZUTWAYBJFSIL-PHDIDXHHSA-N
CSID:10331728, http://www.chemspider.com/Chemical-Structure.10331728.html (accessed 02:53, Jul 2, 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) = 1.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 140.55 (Adapted Stein & Brown method) Melting Pt (deg C): -30.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.2 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5.499e+004 log Kow used: 1.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 55622 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.74E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.738E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.50 (KowWin est) Log Kaw used: -2.951 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.451 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8456 Biowin2 (Non-Linear Model) : 0.9209 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9647 (weeks ) Biowin4 (Primary Survey Model) : 3.7220 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5180 Biowin6 (MITI Non-Linear Model): 0.0116 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6122 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): 760 Pa (5.7 mm Hg) Log Koa (Koawin est ): 4.451 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.95E-009 Octanol/air (Koa) model: 6.93E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.43E-007 Mackay model : 3.16E-007 Octanol/air (Koa) model: 5.55E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.4165 E-12 cm3/molecule-sec Half-Life = 1.136 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.630 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.29E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 66.75 Log Koc: 1.824 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 = 0.454 (BCF = 2.842) log Kow used: 1.50 (estimated) Volatilization from Water: Henry LC: 2.74E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 24.23 hours (1.01 days) Half-Life from Model Lake : 355.1 hours (14.8 days) Removal In Wastewater Treatment: Total removal: 3.43 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 percent Total to Air: 1.48 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.35 27.3 1000 Water 38 360 1000 Soil 58.5 720 1000 Sediment 0.0903 3.24e+003 0 Persistence Time: 350 hr
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