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N-(3-Hydroxypropyl)tetrahydro-3a'H-dispiro[cyclohexane-1,2'-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-7',1''-cyclohexane]-5'-carboxamide
C1CCC2(CC1)OC3C(O2)C(OC4C3OC5(O4)CCCCC5)C(=O)NCCCO
InChI=1S/C21H33NO7/c23-13-7-12-22-18(24)16-14-15(27-20(26-14)8-3-1-4-9-20)17-19(25-16)29-21(28-17)10-5-2-6-11-21/h14-17,19,23H,1-13H2,(H,22,24)
GHNPZNFZTXYPCR-UHFFFAOYSA-N
CSID:4200497, http://www.chemspider.com/Chemical-Structure.4200497.html (accessed 03:29, Jun 5, 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) = 3.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.74 (Adapted Stein & Brown method) Melting Pt (deg C): 239.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-014 (Modified Grain method) Subcooled liquid VP: 3.1E-012 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): 3.875 log Kow used: 3.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6743.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.84E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.068E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.31 (KowWin est) Log Kaw used: -19.622 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.932 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.1841 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9280 (months ) Biowin4 (Primary Survey Model) : 3.2333 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3260 Biowin6 (MITI Non-Linear Model): 0.0148 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4787 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): 4.13E-010 Pa (3.1E-012 mm Hg) Log Koa (Koawin est ): 22.932 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.26E+003 Octanol/air (Koa) model: 2.1E+010 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 = 116.1002 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.106 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 Log Koc: 1.000 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 = 1.848 (BCF = 70.53) log Kow used: 3.31 (estimated) Volatilization from Water: Henry LC: 5.84E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.034E+018 hours (8.474E+016 days) Half-Life from Model Lake : 2.219E+019 hours (9.244E+017 days) Removal In Wastewater Treatment: Total removal: 9.38 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.23 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 1.31e-009 2.21 1000 Water 9.61 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.513 1.3e+004 0 Persistence Time: 2.79e+003 hr
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