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- 1 of 1 defined stereocentres
(4S)-2-Amino-4-phenyl-5,6-dihydro-4H-benzo[h]chromene-3-carbonitrile
c1ccc(cc1)[C@H]2C3=C(c4ccccc4CC3)OC(=C2C#N)N
InChI=1S/C20H16N2O/c21-12-17-18(14-7-2-1-3-8-14)16-11-10-13-6-4-5-9-15(13)19(16)23-20(17)22/h1-9,18H,10-11,22H2/t18-/m0/s1
XJCLJTWZBOPFRO-SFHVURJKSA-N
CSID:756108, http://www.chemspider.com/Chemical-Structure.756108.html (accessed 15:22, Jun 14, 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) = 3.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.04 (Adapted Stein & Brown method) Melting Pt (deg C): 195.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.51E-009 (Modified Grain method) Subcooled liquid VP: 2.2E-007 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): 56.26 log Kow used: 3.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 303.52 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.19E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.466E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.61 (KowWin est) Log Kaw used: -7.475 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.085 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9555 Biowin2 (Non-Linear Model) : 0.9824 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3411 (weeks-months) Biowin4 (Primary Survey Model) : 3.2506 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0468 Biowin6 (MITI Non-Linear Model): 0.0078 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2077 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): 2.93E-005 Pa (2.2E-007 mm Hg) Log Koa (Koawin est ): 11.085 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.102 Octanol/air (Koa) model: 0.0299 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.787 Mackay model : 0.891 Octanol/air (Koa) model: 0.705 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 154.9787 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.828 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.781876 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.588 Min Fraction sorbed to airborne particulates (phi): 0.839 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.287E+004 Log Koc: 4.517 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 = 2.077 (BCF = 119.4) log Kow used: 3.61 (estimated) Volatilization from Water: Henry LC: 8.19E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.239E+006 hours (5.162E+004 days) Half-Life from Model Lake : 1.352E+007 hours (5.632E+005 days) Removal In Wastewater Treatment: Total removal: 15.79 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.58 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 0.00887 0.261 1000 Water 16.3 900 1000 Soil 82.1 1.8e+003 1000 Sediment 1.54 8.1e+003 0 Persistence Time: 1.19e+003 hr
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