Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
(4R,5S,8S,9Z)-9-Ethylidene-5,8-dihydroxy-4-propyl-4,5,7,8,9,10-hexahydro-1H-cyclonona[c]furan-1,3,6-trione
CCC[C@H]1[C@@H](C(=O)C[C@@H](/C(=C\C)/CC2=C1C(=O)OC2=O)O)O
InChI=1S/C16H20O6/c1-3-5-9-13-10(15(20)22-16(13)21)6-8(4-2)11(17)7-12(18)14(9)19/h4,9,11,14,17,19H,3,5-7H2,1-2H3/b8-4-/t9-,11+,14+/m1/s1
ILMHTGUGRLGMCR-LRIVTRFWSA-N
CSID:4444600, http://www.chemspider.com/Chemical-Structure.4444600.html (accessed 09:13, 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) = 3.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.43 (Adapted Stein & Brown method) Melting Pt (deg C): 181.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-011 (Modified Grain method) Subcooled liquid VP: 7.95E-010 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): 11.76 log Kow used: 3.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27022 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.486E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.48 (KowWin est) Log Kaw used: -8.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.654 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9250 Biowin2 (Non-Linear Model) : 0.6018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8153 (weeks ) Biowin4 (Primary Survey Model) : 3.6396 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4175 Biowin6 (MITI Non-Linear Model): 0.0743 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4074 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): 1.06E-007 Pa (7.95E-010 mm Hg) Log Koa (Koawin est ): 11.654 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 28.3 Octanol/air (Koa) model: 0.111 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.899 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 147.3667 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.871 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 50.393749 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 32.747 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (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 = 1.978 (BCF = 94.99) log Kow used: 3.48 (estimated) Volatilization from Water: Henry LC: 1.64E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.269E+006 hours (2.612E+005 days) Half-Life from Model Lake : 6.839E+007 hours (2.849E+006 days) Removal In Wastewater Treatment: Total removal: 12.58 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.40 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 0.0412 0.416 1000 Water 24.4 360 1000 Soil 74.5 720 1000 Sediment 1.04 3.24e+003 0 Persistence Time: 471 hr
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