Try beta.chemspider
- 6 of 6 defined stereocentres
(1aR,1bS,5aR,6aR,6bS,10aR)-4,9-Dihydroxy-1a,1b,5a,6a,6b,10a-hexahydrooxireno[7,8]perylo[1,2-b]oxirene-5,10-dione
c1cc(c2c3c1[C@H]4c5c(ccc(c5C(=O)[C@H]6[C@@H]4O6)O)[C@@H]3[C@@H]7[C@H](C2=O)O7)O
InChI=1S/C20H12O6/c21-7-3-1-5-9-12(18-20(26-18)15(23)13(7)9)6-2-4-8(22)14-10(6)11(5)17-19(25-17)16(14)24/h1-4,11-12,17-22H/t11-,12-,17+,18+,19-,20-/m0/s1
CJGDIPRCPKGNLW-AHYXFKKWSA-N
CSID:102847, http://www.chemspider.com/Chemical-Structure.102847.html (accessed 18:13, May 21, 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) = 1.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.26 (Adapted Stein & Brown method) Melting Pt (deg C): 226.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.53E-013 (Modified Grain method) Subcooled liquid VP: 7.96E-011 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): 171.8 log Kow used: 1.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13509 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diepoxides Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.07E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.475E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.21 (KowWin est) Log Kaw used: -13.431 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.641 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2416 Biowin2 (Non-Linear Model) : 0.0012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3302 (weeks-months) Biowin4 (Primary Survey Model) : 3.2236 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1059 Biowin6 (MITI Non-Linear Model): 0.0098 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6874 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-008 Pa (7.96E-011 mm Hg) Log Koa (Koawin est ): 14.641 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 283 Octanol/air (Koa) model: 107 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 181.2320 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.708 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 193.2 Log Koc: 2.286 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 3.290E-006 L/mol-sec Ka Half-Life at pH 7: 6.676E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.605 (BCF = 0.2484) log Kow used: 1.21 (estimated) Volatilization from Water: Henry LC: 9.07E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.205E+012 hours (5.02E+010 days) Half-Life from Model Lake : 1.314E+013 hours (5.476E+011 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 0.000187 1.42 1000 Water 37.9 900 1000 Soil 62 1.8e+003 1000 Sediment 0.0846 8.1e+003 0 Persistence Time: 1.1e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight