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5-Cyclopentyl-1,3,4-oxadiazol-2-amine
C1CCC(C1)c2nnc(o2)N
InChI=1S/C7H11N3O/c8-7-10-9-6(11-7)5-3-1-2-4-5/h5H,1-4H2,(H2,8,10)
ZMMAKUGJTOHVRG-UHFFFAOYSA-N
CSID:16820826, http://www.chemspider.com/Chemical-Structure.16820826.html (accessed 15:49, May 11, 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) = 0.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 303.70 (Adapted Stein & Brown method) Melting Pt (deg C): 98.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000313 (Modified Grain method) Subcooled liquid VP: 0.0016 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): 1.114e+004 log Kow used: 0.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5751e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.663E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.96 (KowWin est) Log Kaw used: -7.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.164 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4955 Biowin2 (Non-Linear Model) : 0.3784 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6509 (weeks-months) Biowin4 (Primary Survey Model) : 3.4498 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1679 Biowin6 (MITI Non-Linear Model): 0.1285 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0032 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): 0.213 Pa (0.0016 mm Hg) Log Koa (Koawin est ): 8.164 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.41E-005 Octanol/air (Koa) model: 3.58E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000508 Mackay model : 0.00112 Octanol/air (Koa) model: 0.00286 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.4958 E-12 cm3/molecule-sec Half-Life = 1.126 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.517 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000816 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 53.9 Log Koc: 1.732 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: 0.96 (estimated) Volatilization from Water: Henry LC: 1.53E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.736E+005 hours (1.973E+004 days) Half-Life from Model Lake : 5.167E+006 hours (2.153E+005 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.0197 27 1000 Water 41.2 900 1000 Soil 58.7 1.8e+003 1000 Sediment 0.0862 8.1e+003 0 Persistence Time: 1.04e+003 hr
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