Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
(1S,3'Z,5a'R,6'S,7a'S)-3'-Butylidene-6'-propyl-3',4',5',5a',6,6',7,7a'-octahydro-1'H,3H-spiro[2-benzofuran-1,7'-cyclobuta[e][2]benzofuran]-1',3-dione
CCC/C=C\1/C2=C([C@@H]3[C@H](CC2)[C@@H]([C@@]34C5=C(C=CCC5)C(=O)O4)CCC)C(=O)O1
InChI=1S/C24H28O4/c1-3-5-11-19-16-13-12-14-17(8-4-2)24(21(14)20(16)23(26)27-19)18-10-7-6-9-15(18)22(25)28-24/h6,9,11,14,17,21H,3-5,7-8,10,12-13H2,1-2H3/b19-11-/t14-,17+,21+,24-/m1/s1
TYSOMZQRYGBSKN-DRQJQJQISA-N
CSID:4946720, http://www.chemspider.com/Chemical-Structure.4946720.html (accessed 06:36, Apr 24, 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) = 3.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.15 (Adapted Stein & Brown method) Melting Pt (deg C): 227.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.79E-011 (Modified Grain method) Subcooled liquid VP: 4.18E-009 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): 3.377 log Kow used: 3.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22616 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.63E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.136E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.60 (KowWin est) Log Kaw used: -3.969 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.569 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8393 Biowin2 (Non-Linear Model) : 0.9972 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7250 (weeks-months) Biowin4 (Primary Survey Model) : 3.8723 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6686 Biowin6 (MITI Non-Linear Model): 0.3171 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1096 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): 5.57E-007 Pa (4.18E-009 mm Hg) Log Koa (Koawin est ): 7.569 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.38 Octanol/air (Koa) model: 9.1E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.000727 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.6470 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.630 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 256.668732 E-17 cm3/molecule-sec Half-Life = 0.004 Days (at 7E11 mol/cm3) Half-Life = 6.429 Min Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.789E+005 Log Koc: 5.253 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 = 2.075 (BCF = 118.9) log Kow used: 3.60 (estimated) Volatilization from Water: Henry LC: 2.63E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 436.2 hours (18.18 days) Half-Life from Model Lake : 4922 hours (205.1 days) Removal In Wastewater Treatment: Total removal: 15.63 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.30 percent Total to Air: 0.13 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00455 0.0988 1000 Water 17.8 900 1000 Soil 80.6 1.8e+003 1000 Sediment 1.63 8.1e+003 0 Persistence Time: 1.06e+003 hr
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