Try beta.chemspider
- Double-bond stereo
(7E,15E)-3-Benzyl-4,5,10-trimethyl-3,3a,9,10,11,12,13,14-octahydro-1H-cyclotrideca[d]isoindole-1,6,17(2H,6aH)-trione
CC1CCCC/C=C/C(=O)C23C(/C=C/C1)C(=O)C(=C(C2C(NC3=O)Cc4ccccc4)C)C
InChI=1S/C29H35NO3/c1-19-12-7-4-5-10-17-25(31)29-23(16-11-13-19)27(32)21(3)20(2)26(29)24(30-28(29)33)18-22-14-8-6-9-15-22/h6,8-11,14-17,19,23-24,26H,4-5,7,12-13,18H2,1-3H3,(H,30,33)/b16-11+,17-10+
NNDRVGKCDJPTHD-XAXODXSJSA-N
CSID:4952914, http://www.chemspider.com/Chemical-Structure.4952914.html (accessed 05:32, Apr 27, 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) = 6.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 630.39 (Adapted Stein & Brown method) Melting Pt (deg C): 273.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.16E-014 (Modified Grain method) Subcooled liquid VP: 1.18E-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): 0.003198 log Kow used: 6.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.005736 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.93E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.960E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.67 (KowWin est) Log Kaw used: -13.103 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.773 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7580 Biowin2 (Non-Linear Model) : 0.2930 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8503 (months ) Biowin4 (Primary Survey Model) : 3.1487 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0240 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2056 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): 1.57E-009 Pa (1.18E-011 mm Hg) Log Koa (Koawin est ): 19.773 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.91E+003 Octanol/air (Koa) model: 1.46E+007 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 = 242.0519 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.530 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 69.196869 E-17 cm3/molecule-sec Half-Life = 0.017 Days (at 7E11 mol/cm3) Half-Life = 23.848 Min 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 : 4.264E+005 Log Koc: 5.630 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 = 4.436 (BCF = 2.728e+004) log Kow used: 6.67 (estimated) Volatilization from Water: Henry LC: 1.93E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.404E+011 hours (2.668E+010 days) Half-Life from Model Lake : 6.986E+012 hours (2.911E+011 days) Removal In Wastewater Treatment: Total removal: 93.63 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.85 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 0.000531 0.289 1000 Water 1.51 1.44e+003 1000 Soil 42 2.88e+003 1000 Sediment 56.5 1.3e+004 0 Persistence Time: 5.63e+003 hr
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