Try beta.chemspider
1-Dodecyl-2-pyrrolidinone
CCCCCCCCCCCCN1CCCC1=O
InChI=1S/C16H31NO/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16(17)18/h2-15H2,1H3
NJPQAIBZIHNJDO-UHFFFAOYSA-N
CSID:56239, http://www.chemspider.com/Chemical-Structure.56239.html (accessed 20:55, Apr 24, 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) = 5.30 Log Kow (Exper. database match) = 4.20 Exper. Ref: Sasaki,H et al. (1988) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 367.01 (Adapted Stein & Brown method) Melting Pt (deg C): 124.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.19E-005 (Modified Grain method) MP (exp database): < 4.0 deg C BP (exp database): 202-205 @ 11 mm Hg deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5.862 log Kow used: 4.20 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 5.42 mg/L (32 deg C) Exper. Ref: SASAKI,H ET AL. (1988) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4249 mg/L Wat Sol (Exper. database match) = 5.42 Exper. Ref: SASAKI,H ET AL. (1988) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.12E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.952E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.20 (exp database) Log Kaw used: -4.536 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.736 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9455 Biowin2 (Non-Linear Model) : 0.9810 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8832 (weeks ) Biowin4 (Primary Survey Model) : 3.9566 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6880 Biowin6 (MITI Non-Linear Model): 0.8247 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2032 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00692 Pa (5.19E-005 mm Hg) Log Koa (Koawin est ): 8.736 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000434 Octanol/air (Koa) model: 0.000134 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0154 Mackay model : 0.0335 Octanol/air (Koa) model: 0.0106 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.1771 E-12 cm3/molecule-sec Half-Life = 0.266 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.195 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0245 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.843E+004 Log Koc: 4.266 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 = 1.534 (BCF = 34.2) log Kow used: 4.20 (expkow database) Volatilization from Water: Henry LC: 7.12E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1311 hours (54.61 days) Half-Life from Model Lake : 1.443E+004 hours (601.3 days) Removal In Wastewater Treatment: Total removal: 39.96 percent Total biodegradation: 0.40 percent Total sludge adsorption: 39.53 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.552 6.39 1000 Water 22.9 360 1000 Soil 72 720 1000 Sediment 4.51 3.24e+003 0 Persistence Time: 493 hr
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