Try beta.chemspider
- 5 of 5 defined stereocentres
(1aS,2S,3R,6R,7aR)-3,6-Dihydroxy-2-(hydroxymethyl)-2,4,6-trimethyl-1,1a,2,3-tetrahydrospiro[cyclopropa[c]indene-5,1'-cyclopropan]-7(6H)-one
O=C1[C@](O)(C4(/C(=C2/[C@@H](O)[C@]([C@H]3[C@@]12C3)(C)CO)C)CC4)C
InChI=1S/C16H22O4/c1-8-10-11(18)13(2,7-17)9-6-16(9,10)12(19)14(3,20)15(8)4-5-15/h9,11,17-18,20H,4-7H2,1-3H3/t9-,11+,13+,14-,16+/m0/s1
SFZUGOBVAURKRG-YFDAGQBVSA-N
CSID:8835582, http://www.chemspider.com/Chemical-Structure.8835582.html (accessed 20:16, Apr 26, 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) = 1.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.38 (Adapted Stein & Brown method) Melting Pt (deg C): 172.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.4E-010 (Modified Grain method) Subcooled liquid VP: 1.15E-008 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): 713.6 log Kow used: 1.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4680.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.90E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.745E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.59 (KowWin est) Log Kaw used: -6.110 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.700 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2036 Biowin2 (Non-Linear Model) : 0.0023 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0330 (months ) Biowin4 (Primary Survey Model) : 3.0691 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7292 Biowin6 (MITI Non-Linear Model): 0.4666 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1211 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): 1.53E-006 Pa (1.15E-008 mm Hg) Log Koa (Koawin est ): 7.700 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.96 Octanol/air (Koa) model: 1.23E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 0.000983 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.9123 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.062 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): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 16.92 Log Koc: 1.228 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 = 0.527 (BCF = 3.364) log Kow used: 1.59 (estimated) Volatilization from Water: Henry LC: 1.9E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.141E+004 hours (2142 days) Half-Life from Model Lake : 5.61E+005 hours (2.338E+004 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 0.0673 1.35 1000 Water 39.4 1.44e+003 1000 Soil 60.4 2.88e+003 1000 Sediment 0.107 1.3e+004 0 Persistence Time: 925 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight