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2-Amino-4-methyl-1-(2-thienyl)-1-pentanol
CC(C)CC(C(c1cccs1)O)N
InChI=1S/C10H17NOS/c1-7(2)6-8(11)10(12)9-4-3-5-13-9/h3-5,7-8,10,12H,6,11H2,1-2H3
WCWGGHDZPYNFMJ-UHFFFAOYSA-N
CSID:14209502, http://www.chemspider.com/Chemical-Structure.14209502.html (accessed 09:40, Apr 26, 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) = 1.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 307.48 (Adapted Stein & Brown method) Melting Pt (deg C): 88.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.02E-005 (Modified Grain method) Subcooled liquid VP: 8.34E-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): 1.719e+004 log Kow used: 1.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 81280 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Alcohols Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.01E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.082E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.66 (KowWin est) Log Kaw used: -8.689 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.349 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9652 Biowin2 (Non-Linear Model) : 0.9173 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9431 (weeks ) Biowin4 (Primary Survey Model) : 3.7329 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2774 Biowin6 (MITI Non-Linear Model): 0.1656 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4281 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): 0.0111 Pa (8.34E-005 mm Hg) Log Koa (Koawin est ): 10.349 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00027 Octanol/air (Koa) model: 0.00548 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00965 Mackay model : 0.0211 Octanol/air (Koa) model: 0.305 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 83.5309 E-12 cm3/molecule-sec Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.537 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0154 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 169.2 Log Koc: 2.228 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 = -0.072 (BCF = 0.8472) log Kow used: 1.66 (estimated) Volatilization from Water: Henry LC: 5.01E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.65E+007 hours (6.874E+005 days) Half-Life from Model Lake : 1.8E+008 hours (7.499E+006 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 0.00103 3.07 1000 Water 27 360 1000 Soil 72.9 720 1000 Sediment 0.0707 3.24e+003 0 Persistence Time: 669 hr
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