Try beta.chemspider
- 1 of 1 defined stereocentres
2-[(1S)-1-(1,3-Benzoxazol-2-yl)ethyl]-1H-isoindole-1,3(2H)-dione
C[C@@H](c1nc2ccccc2o1)N3C(=O)c4ccccc4C3=O
InChI=1S/C17H12N2O3/c1-10(15-18-13-8-4-5-9-14(13)22-15)19-16(20)11-6-2-3-7-12(11)17(19)21/h2-10H,1H3/t10-/m0/s1
RPWYIIJBPSXZQV-JTQLQIEISA-N
CSID:653068, http://www.chemspider.com/Chemical-Structure.653068.html (accessed 08:43, May 13, 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) = 3.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.80 (Adapted Stein & Brown method) Melting Pt (deg C): 220.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.39E-011 (Modified Grain method) Subcooled liquid VP: 1.03E-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): 18.39 log Kow used: 3.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.5834 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.07E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.755E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.36 (KowWin est) Log Kaw used: -10.901 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.261 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6084 Biowin2 (Non-Linear Model) : 0.2420 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5532 (weeks-months) Biowin4 (Primary Survey Model) : 3.4260 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1010 Biowin6 (MITI Non-Linear Model): 0.0093 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0262 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): 1.37E-006 Pa (1.03E-008 mm Hg) Log Koa (Koawin est ): 14.261 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.18 Octanol/air (Koa) model: 44.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.2227 E-12 cm3/molecule-sec Half-Life = 0.237 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.838 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5886 Log Koc: 3.770 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 = 1.887 (BCF = 77.11) log Kow used: 3.36 (estimated) Volatilization from Water: Henry LC: 3.07E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.261E+009 hours (1.359E+008 days) Half-Life from Model Lake : 3.557E+010 hours (1.482E+009 days) Removal In Wastewater Treatment: Total removal: 10.22 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.06 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 0.000289 5.68 1000 Water 11.9 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.618 8.1e+003 0 Persistence Time: 1.83e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight