Try beta.chemspider
1-[3-(4-Methyl-3-nitrophenyl)-3-oxo-1-propyn-1-yl]-1,2,3,4,5-cyclopentanepentayl
Cc1ccc(cc1[N+](=O)[O-])C(=O)C#C[C]2[CH][CH][CH][CH]2
InChI=1S/C15H10NO3/c1-11-6-8-13(10-14(11)16(18)19)15(17)9-7-12-4-2-3-5-12/h2-6,8,10H,1H3
YYFZYOFCPBFKKK-UHFFFAOYSA-N
CSID:10127739, http://www.chemspider.com/Chemical-Structure.10127739.html (accessed 12:30, Jul 19, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 381.78 (Adapted Stein & Brown method) Melting Pt (deg C): 156.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-006 (Modified Grain method) Subcooled liquid VP: 2.3E-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): 2.856 log Kow used: 4.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.649 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.221E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.08 (KowWin est) Log Kaw used: -6.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.435 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3815 Biowin2 (Non-Linear Model) : 0.0461 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3637 (weeks-months) Biowin4 (Primary Survey Model) : 3.2774 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0343 Biowin6 (MITI Non-Linear Model): 0.0068 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8685 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): 0.00307 Pa (2.3E-005 mm Hg) Log Koa (Koawin est ): 10.435 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000978 Octanol/air (Koa) model: 0.00668 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0341 Mackay model : 0.0726 Octanol/air (Koa) model: 0.348 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.6618 E-12 cm3/molecule-sec Half-Life = 0.683 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.195 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.0534 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3712 Log Koc: 3.570 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 = 1.605 (BCF = 40.23) log Kow used: 4.08 (estimated) Volatilization from Water: Henry LC: 1.08E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.696E+004 hours (3623 days) Half-Life from Model Lake : 9.488E+005 hours (3.953E+004 days) Removal In Wastewater Treatment: Total removal: 33.85 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.50 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 0.0695 16.4 1000 Water 11.6 900 1000 Soil 85.1 1.8e+003 1000 Sediment 3.29 8.1e+003 0 Persistence Time: 1.75e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight