Try beta.chemspider
- 1 of 1 defined stereocentres
3-(2-Furyl)alanine
c1cc(oc1)C[C@@H](C(=O)O)N
InChI=1S/C7H9NO3/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10)/t6-/m0/s1
RXZQHZDTHUUJQJ-LURJTMIESA-N
CSID:2042233, http://www.chemspider.com/Chemical-Structure.2042233.html (accessed 19:19, Jun 27, 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) = -1.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 372.42 (Adapted Stein & Brown method) Melting Pt (deg C): 251.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-007 (Modified Grain method) Subcooled liquid VP: 3.85E-005 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): 2.635e+004 log Kow used: -1.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31064 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 : 1.20E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.038E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.91 (KowWin est) Log Kaw used: -8.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.399 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9549 Biowin2 (Non-Linear Model) : 0.9583 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1705 (weeks ) Biowin4 (Primary Survey Model) : 3.9842 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3833 Biowin6 (MITI Non-Linear Model): 0.2754 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6262 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): 0.00513 Pa (3.85E-005 mm Hg) Log Koa (Koawin est ): 6.399 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000584 Octanol/air (Koa) model: 6.15E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0207 Mackay model : 0.0447 Octanol/air (Koa) model: 4.92E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 139.9489 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.917 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0327 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 32.52 Log Koc: 1.512 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: -1.91 (estimated) Volatilization from Water: Henry LC: 1.2E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.077E+006 hours (2.532E+005 days) Half-Life from Model Lake : 6.63E+007 hours (2.762E+006 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.0029 1.83 1000 Water 39.1 360 1000 Soil 60.8 720 1000 Sediment 0.0715 3.24e+003 0 Persistence Time: 575 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight