Try beta.chemspider
3-Adamantan-1-ylalanine
C1C2CC3CC1CC(C2)(C3)CC(C(=O)O)N
InChI=1S/C13H21NO2/c14-11(12(15)16)7-13-4-8-1-9(5-13)3-10(2-8)6-13/h8-11H,1-7,14H2,(H,15,16)
ZAQXSMCYFQJRCQ-UHFFFAOYSA-N
CSID:522669, http://www.chemspider.com/Chemical-Structure.522669.html (accessed 18:14, Apr 23, 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) = 0.57 Log Kow (Exper. database match) = 0.43 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.82 (Adapted Stein & Brown method) Melting Pt (deg C): 306.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.81E-011 (Modified Grain method) Subcooled liquid VP: 3.93E-008 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): 120.8 log Kow used: 0.43 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 48.224 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 : 2.17E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.835E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.43 (exp database) Log Kaw used: -7.052 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.482 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6838 Biowin2 (Non-Linear Model) : 0.4669 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8826 (weeks ) Biowin4 (Primary Survey Model) : 3.8010 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4843 Biowin6 (MITI Non-Linear Model): 0.2122 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1243 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.24E-006 Pa (3.93E-008 mm Hg) Log Koa (Koawin est ): 7.482 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.573 Octanol/air (Koa) model: 7.45E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.954 Mackay model : 0.979 Octanol/air (Koa) model: 0.000595 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.8853 E-12 cm3/molecule-sec Half-Life = 0.182 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.180 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 587.4 Log Koc: 2.769 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 (expkow database) Volatilization from Water: Henry LC: 2.17E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.032E+005 hours (1.68E+004 days) Half-Life from Model Lake : 4.399E+006 hours (1.833E+005 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.371 4.36 1000 Water 43.1 360 1000 Soil 56.4 720 1000 Sediment 0.0809 3.24e+003 0 Persistence Time: 411 hr
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