Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(3aS,5Z,7aR)-5-(4-Methyl-3-penten-1-ylidene)hexahydro-1H-isoindole-1,3(2H)-dione
O=C1NC(=O)[C@H]2C/C(=C\C\C=C(/C)C)CC[C@@H]12
InChI=1S/C14H19NO2/c1-9(2)4-3-5-10-6-7-11-12(8-10)14(17)15-13(11)16/h4-5,11-12H,3,6-8H2,1-2H3,(H,15,16,17)/b10-5-/t11-,12+/m1/s1
XPGHNXMVHVOVHW-XAPDAFRNSA-N
CSID:5429205, http://www.chemspider.com/Chemical-Structure.5429205.html (accessed 07:52, 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) = 3.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.34 (Adapted Stein & Brown method) Melting Pt (deg C): 204.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.04E-010 (Modified Grain method) Subcooled liquid VP: 7.22E-008 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): 60.69 log Kow used: 3.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 380.28 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.05E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.573E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.14 (KowWin est) Log Kaw used: -5.077 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.217 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6365 Biowin2 (Non-Linear Model) : 0.4245 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6836 (weeks-months) Biowin4 (Primary Survey Model) : 3.5111 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1647 Biowin6 (MITI Non-Linear Model): 0.0379 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2747 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): 9.63E-006 Pa (7.22E-008 mm Hg) Log Koa (Koawin est ): 8.217 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.312 Octanol/air (Koa) model: 4.05E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.918 Mackay model : 0.961 Octanol/air (Koa) model: 0.00323 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 198.7118 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.646 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.189 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1972 Log Koc: 3.295 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 = 1.718 (BCF = 52.3) log Kow used: 3.14 (estimated) Volatilization from Water: Henry LC: 2.05E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4364 hours (181.8 days) Half-Life from Model Lake : 4.774E+004 hours (1989 days) Removal In Wastewater Treatment: Total removal: 7.08 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.94 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0119 0.256 1000 Water 19 900 1000 Soil 80.4 1.8e+003 1000 Sediment 0.595 8.1e+003 0 Persistence Time: 1.03e+003 hr
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