- 2 of 3 defined stereocentres
2-[(2R,10S)-6,10-Dimethylspiro[4.5]dec-6-en-2-yl]-2-propanol
C[C@H]1CCC=C(C12CC[C@H](C2)C(C)(C)O)C
InChI=1S/C15H26O/c1-11-6-5-7-12(2)15(11)9-8-13(10-15)14(3,4)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13+,15?/m0/s1
ICWHTQRTTHCUHW-IKCIUXDWSA-N
CSID:141803, http://www.chemspider.com/Chemical-Structure.141803.html (accessed 07:57, Jun 7, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 290.99 (Adapted Stein & Brown method) Melting Pt (deg C): 72.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.63E-005 (Modified Grain method) Subcooled liquid VP: 0.00024 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): 2.216 log Kow used: 5.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20.765 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.87E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.139E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.49 (KowWin est) Log Kaw used: -2.931 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.421 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2738 Biowin2 (Non-Linear Model) : 0.0267 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2835 (weeks-months) Biowin4 (Primary Survey Model) : 3.2200 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3172 Biowin6 (MITI Non-Linear Model): 0.1124 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7454 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): 0.032 Pa (0.00024 mm Hg) Log Koa (Koawin est ): 8.421 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.38E-005 Octanol/air (Koa) model: 6.47E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00337 Mackay model : 0.00744 Octanol/air (Koa) model: 0.00515 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 103.7248 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.237 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.00541 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1042 Log Koc: 3.018 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 = 3.528 (BCF = 3369) log Kow used: 5.49 (estimated) Volatilization from Water: Henry LC: 2.87E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 31.94 hours (1.331 days) Half-Life from Model Lake : 473.5 hours (19.73 days) Removal In Wastewater Treatment: Total removal: 88.18 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.33 percent Total to Air: 0.10 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0424 1.49 1000 Water 7.07 900 1000 Soil 48.6 1.8e+003 1000 Sediment 44.3 8.1e+003 0 Persistence Time: 1.78e+003 hr
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