Try beta.chemspider
N-Cyclohexyl-2-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-5,6-dimethyl-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-6-carboxamide
CC1(Cn2c(cc(n2)C(=O)N3CCC4(CC3)OCCO4)C(=O)N1C)C(=O)NC5CCCCC5
InChI=1S/C23H33N5O5/c1-22(21(31)24-16-6-4-3-5-7-16)15-28-18(20(30)26(22)2)14-17(25-28)19(29)27-10-8-23(9-11-27)32-12-13-33-23/h14,16H,3-13,15H2,1-2H3,(H,24,31)
REDULYHXOFBEEN-UHFFFAOYSA-N
CSID:20373129, http://www.chemspider.com/Chemical-Structure.20373129.html (accessed 08:18, Apr 23, 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) = 1.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 674.13 (Adapted Stein & Brown method) Melting Pt (deg C): 293.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.33E-016 (Modified Grain method) Subcooled liquid VP: 8.19E-013 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): 126.1 log Kow used: 1.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 65281 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-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.994E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.19 (KowWin est) Log Kaw used: -19.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.545 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0966 Biowin2 (Non-Linear Model) : 0.0032 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5794 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4746 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1212 Biowin6 (MITI Non-Linear Model): 0.0096 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.7058 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): 1.09E-010 Pa (8.19E-013 mm Hg) Log Koa (Koawin est ): 20.545 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.75E+004 Octanol/air (Koa) model: 8.61E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.1574 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.393 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10.17 Log Koc: 1.007 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 = 0.213 (BCF = 1.632) log Kow used: 1.19 (estimated) Volatilization from Water: Henry LC: 1.08E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.162E+018 hours (4.842E+016 days) Half-Life from Model Lake : 1.268E+019 hours (5.282E+017 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 1.94e-008 2.79 1000 Water 44.1 4.32e+003 1000 Soil 55.7 8.64e+003 1000 Sediment 0.101 3.89e+004 0 Persistence Time: 1.8e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight