Try beta.chemspider
- 2 of 2 defined stereocentres
(2R,3R)-3-(4-Chlorophenyl)-6,6-dimethyl-2-nitro-3,5,6,7-tetrahydro-1-benzofuran-4(2H)-one
CC1(CC2=C([C@H]([C@@H](O2)[N+](=O)[O-])c3ccc(cc3)Cl)C(=O)C1)C
InChI=1S/C16H16ClNO4/c1-16(2)7-11(19)14-12(8-16)22-15(18(20)21)13(14)9-3-5-10(17)6-4-9/h3-6,13,15H,7-8H2,1-2H3/t13-,15-/m1/s1
HEOJEQUCZJLCTH-UKRRQHHQSA-N
CSID:804678, http://www.chemspider.com/Chemical-Structure.804678.html (accessed 15:36, Jul 1, 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) = 3.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.57 (Adapted Stein & Brown method) Melting Pt (deg C): 175.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.71E-008 (Modified Grain method) Subcooled liquid VP: 2.47E-006 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): 7.876 log Kow used: 3.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.0214 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.27E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.607E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.13 (KowWin est) Log Kaw used: -8.421 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.551 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0578 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9634 (months ) Biowin4 (Primary Survey Model) : 2.9642 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0237 Biowin6 (MITI Non-Linear Model): 0.0087 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3724 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): 0.000329 Pa (2.47E-006 mm Hg) Log Koa (Koawin est ): 11.551 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00911 Octanol/air (Koa) model: 0.0873 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.248 Mackay model : 0.422 Octanol/air (Koa) model: 0.875 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 132.9994 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.965 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 36.968746 E-17 cm3/molecule-sec Half-Life = 0.031 Days (at 7E11 mol/cm3) Half-Life = 44.639 Min Fraction sorbed to airborne particulates (phi): 0.335 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 885.3 Log Koc: 2.947 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 = 1.712 (BCF = 51.49) log Kow used: 3.13 (estimated) Volatilization from Water: Henry LC: 9.27E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.133E+007 hours (4.721E+005 days) Half-Life from Model Lake : 1.236E+008 hours (5.15E+006 days) Removal In Wastewater Treatment: Total removal: 6.96 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.83 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 0.000637 0.537 1000 Water 10.4 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 0.355 1.3e+004 0 Persistence Time: 2.65e+003 hr
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