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1-(2,5-Dimethyl-3-furyl)methanamine
Cc1cc(c(o1)C)CN
InChI=1S/C7H11NO/c1-5-3-7(4-8)6(2)9-5/h3H,4,8H2,1-2H3
AGQXLVABIKZJJG-UHFFFAOYSA-N
CSID:2056484, http://www.chemspider.com/Chemical-Structure.2056484.html (accessed 04:29, 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) = 1.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 189.01 (Adapted Stein & Brown method) Melting Pt (deg C): 28.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.531 (Modified Grain method) Subcooled liquid VP: 0.566 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): 4.792e+004 log Kow used: 1.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34980 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.43E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.825E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.53 (KowWin est) Log Kaw used: -4.517 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.047 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9511 Biowin2 (Non-Linear Model) : 0.9706 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7973 (weeks ) Biowin4 (Primary Survey Model) : 3.5734 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4085 Biowin6 (MITI Non-Linear Model): 0.3181 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1671 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): 75.5 Pa (0.566 mm Hg) Log Koa (Koawin est ): 6.047 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.98E-008 Octanol/air (Koa) model: 2.74E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.44E-006 Mackay model : 3.18E-006 Octanol/air (Koa) model: 2.19E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 229.9582 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.558 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 2.31E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 564.8 Log Koc: 2.752 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 = 0.481 (BCF = 3.026) log Kow used: 1.53 (estimated) Volatilization from Water: Henry LC: 7.43E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 882.7 hours (36.78 days) Half-Life from Model Lake : 9724 hours (405.2 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.146 1.12 1000 Water 38.3 360 1000 Soil 61.5 720 1000 Sediment 0.0924 3.24e+003 0 Persistence Time: 380 hr
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