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1-(Dimethylamino)-2,4-cyclopentadienide
CN(C)[c-]1cccc1
InChI=1S/C7H10N/c1-8(2)7-5-3-4-6-7/h3-6H,1-2H3/q-1
BYKQFRXNVOGGRU-UHFFFAOYSA-N
CSID:10159485, http://www.chemspider.com/Chemical-Structure.10159485.html (accessed 00:51, Apr 25, 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) = 1.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 133.40 (Adapted Stein & Brown method) Melting Pt (deg C): -47.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.58 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 7.29e+004 log Kow used: 1.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41897 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.15E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.691E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.39 (KowWin est) Log Kaw used: -2.890 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.280 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4903 Biowin2 (Non-Linear Model) : 0.3177 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7031 (weeks-months) Biowin4 (Primary Survey Model) : 3.4022 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3405 Biowin6 (MITI Non-Linear Model): 0.1912 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6526 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): 1.06E+003 Pa (7.93 mm Hg) Log Koa (Koawin est ): 4.280 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.84E-009 Octanol/air (Koa) model: 4.68E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.02E-007 Mackay model : 2.27E-007 Octanol/air (Koa) model: 3.74E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 222.0765 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.578 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 32.000000 E-17 cm3/molecule-sec Half-Life = 0.036 Days (at 7E11 mol/cm3) Half-Life = 51.570 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1.65E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 187.9 Log Koc: 2.274 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 = 0.368 (BCF = 2.334) log Kow used: 1.39 (estimated) Volatilization from Water: Henry LC: 3.15E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 20.49 hours Half-Life from Model Lake : 311.1 hours (12.96 days) Removal In Wastewater Treatment: Total removal: 3.61 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 percent Total to Air: 1.69 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0679 0.493 1000 Water 44.2 900 1000 Soil 55.6 1.8e+003 1000 Sediment 0.106 8.1e+003 0 Persistence Time: 511 hr
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