- 1 of 1 defined stereocentres
3-Cyclohexyl-D-alanine
C1CCC(CC1)C[C@H](C(=O)O)N
InChI=1S/C9H17NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h7-8H,1-6,10H2,(H,11,12)/t8-/m1/s1
ORQXBVXKBGUSBA-MRVPVSSYSA-N
CSID:643166, http://www.chemspider.com/Chemical-Structure.643166.html (accessed 19:51, Nov 28, 2023)
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) = -0.23 Log Kow (Exper. database match) = -0.58 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 455.07 (Adapted Stein & Brown method) Melting Pt (deg C): 300.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.1E-010 (Modified Grain method) Subcooled liquid VP: 3.68E-007 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): 1615 log Kow used: -0.58 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3413.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.60E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.325E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.58 (exp database) Log Kaw used: -6.832 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.252 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8925 Biowin2 (Non-Linear Model) : 0.9113 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2098 (weeks ) Biowin4 (Primary Survey Model) : 4.0295 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5270 Biowin6 (MITI Non-Linear Model): 0.4539 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4997 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): 4.91E-005 Pa (3.68E-007 mm Hg) Log Koa (Koawin est ): 6.252 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0611 Octanol/air (Koa) model: 4.39E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.688 Mackay model : 0.83 Octanol/air (Koa) model: 3.51E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.2521 E-12 cm3/molecule-sec Half-Life = 0.213 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.554 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.759 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 59.98 Log Koc: 1.778 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: -0.58 (expkow database) Volatilization from Water: Henry LC: 3.6E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.128E+005 hours (8868 days) Half-Life from Model Lake : 2.322E+006 hours (9.674E+004 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.264 5.11 1000 Water 42.2 360 1000 Soil 57.5 720 1000 Sediment 0.0773 3.24e+003 0 Persistence Time: 460 hr
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