Try beta.chemspider
- 2 of 2 defined stereocentres
(4S)-2-Amino-4-[(1R)-3-cyclohexen-1-yl]-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile
c1ccc2c(c1)c3c(c(=O)o2)[C@H](C(=C(O3)N)C#N)[C@@H]4CCC=CC4
InChI=1S/C19H16N2O3/c20-10-13-15(11-6-2-1-3-7-11)16-17(24-18(13)21)12-8-4-5-9-14(12)23-19(16)22/h1-2,4-5,8-9,11,15H,3,6-7,21H2/t11-,15-/m0/s1
PZKPNPNOOPEEFP-NHYWBVRUSA-N
CSID:611770, http://www.chemspider.com/Chemical-Structure.611770.html (accessed 23:56, Jun 15, 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) = 2.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.50 (Adapted Stein & Brown method) Melting Pt (deg C): 218.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-010 (Modified Grain method) Subcooled liquid VP: 1.25E-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): 338.1 log Kow used: 2.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5207.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Allylic/Vinyl Nitriles Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.11E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.322E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.56 (KowWin est) Log Kaw used: -8.537 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.097 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8827 Biowin2 (Non-Linear Model) : 0.9923 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5648 (weeks-months) Biowin4 (Primary Survey Model) : 3.5828 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3386 Biowin6 (MITI Non-Linear Model): 0.0309 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1181 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): 1.67E-006 Pa (1.25E-008 mm Hg) Log Koa (Koawin est ): 11.097 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.8 Octanol/air (Koa) model: 0.0307 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 0.711 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 138.0576 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.930 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 33.706875 E-17 cm3/molecule-sec Half-Life = 0.034 Days (at 7E11 mol/cm3) Half-Life = 48.959 Min Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2668 Log Koc: 3.426 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 = 1.269 (BCF = 18.56) log Kow used: 2.56 (estimated) Volatilization from Water: Henry LC: 7.11E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.474E+007 hours (6.141E+005 days) Half-Life from Model Lake : 1.608E+008 hours (6.699E+006 days) Removal In Wastewater Treatment: Total removal: 3.28 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.17 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 0.0187 0.567 1000 Water 20.1 900 1000 Soil 79.7 1.8e+003 1000 Sediment 0.184 8.1e+003 0 Persistence Time: 1.12e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight