Try beta.chemspider
- 10 of 10 defined stereocentres
(4aR,5aS,7aR,7bR,8R,10S,11aR,12aS,12bS,14aR)-1,1,4',7a,8,12a-Hexamethyl-1,3,4,6,7,7a,7b,8,9,11a,12,12a,12b,13,14,14a-hexadecahydro-2H,5'H-spiro[cyclopropa[1',8a']naphtho[2',1':4,5]indeno[2,1-b]pyran-1 0,2'-furan]-2,5'-dione
C[C@H]1[C@@H]2[C@@]3([C@]([C@H]4[C@]5([C@]6(C5)[C@H]([C@@](C(=O)CC6)(C)C)CC4)CC3)(C[C@H]2O[C@@]7(C1)OC(=O)C(=C7)C)C)C
InChI=1S/C30H42O4/c1-17-13-30(14-18(2)24(32)34-30)33-19-15-27(6)21-8-7-20-25(3,4)22(31)9-10-28(20)16-29(21,28)12-11-26(27,5)23(17)19/h14,17,19-21,23H,7-13,15-16H2,1-6H3/t17-,19-,20+,21+,23+,26-,27+,28-,29+,30+/m1/s1
ULWBDUNMGKITLY-JCWARNQUSA-N
CSID:10214102, http://www.chemspider.com/Chemical-Structure.10214102.html (accessed 20:20, 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) = 8.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.31 (Adapted Stein & Brown method) Melting Pt (deg C): 229.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.07E-011 (Modified Grain method) Subcooled liquid VP: 3.27E-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): 6.316e-005 log Kow used: 8.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00040727 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Methacrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.80E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.012E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.51 (KowWin est) Log Kaw used: -7.941 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.451 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7446 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0042 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4508 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4409 Biowin6 (MITI Non-Linear Model): 0.0229 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0804 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): 4.36E-007 Pa (3.27E-009 mm Hg) Log Koa (Koawin est ): 16.451 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.88 Octanol/air (Koa) model: 6.93E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.9462 E-12 cm3/molecule-sec Half-Life = 0.160 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.917 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.684E+005 Log Koc: 5.226 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 = 2.742 (BCF = 551.9) log Kow used: 8.51 (estimated) Volatilization from Water: Henry LC: 2.8E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.517E+006 hours (1.882E+005 days) Half-Life from Model Lake : 4.928E+007 hours (2.053E+006 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0108 3.31 1000 Water 0.713 4.32e+003 1000 Soil 42.5 8.64e+003 1000 Sediment 56.8 3.89e+004 0 Persistence Time: 1.14e+004 hr
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