Try beta.chemspider
- 1 of 1 defined stereocentres
(4S)-2-Amino-4-(3-bromo-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
COc1ccc(cc1Br)[C@H]2c3ccc4ccccc4c3OC(=C2C#N)N
InChI=1S/C21H15BrN2O2/c1-25-18-9-7-13(10-17(18)22)19-15-8-6-12-4-2-3-5-14(12)20(15)26-21(24)16(19)11-23/h2-10,19H,24H2,1H3/t19-/m0/s1
OXCYLZAOKAPGPF-IBGZPJMESA-N
CSID:1153980, http://www.chemspider.com/Chemical-Structure.1153980.html (accessed 23:11, Aug 2, 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) = 3.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.94 (Adapted Stein & Brown method) Melting Pt (deg C): 229.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.98E-011 (Modified Grain method) Subcooled liquid VP: 3.15E-009 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): 10.29 log Kow used: 3.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2006 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 : 2.16E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.031E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.71 (KowWin est) Log Kaw used: -10.054 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.764 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2226 Biowin2 (Non-Linear Model) : 0.9983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9141 (months ) Biowin4 (Primary Survey Model) : 3.1704 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2273 Biowin6 (MITI Non-Linear Model): 0.0225 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3496 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): 4.2E-007 Pa (3.15E-009 mm Hg) Log Koa (Koawin est ): 13.764 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.14 Octanol/air (Koa) model: 14.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 154.4724 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.831 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.284375 E-17 cm3/molecule-sec Half-Life = 4.030 Days (at 7E11 mol/cm3) Half-Life = 96.717 Hrs Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.617E+005 Log Koc: 5.209 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 = 2.160 (BCF = 144.4) log Kow used: 3.71 (estimated) Volatilization from Water: Henry LC: 2.16E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.47E+008 hours (2.279E+007 days) Half-Life from Model Lake : 5.967E+009 hours (2.486E+008 days) Removal In Wastewater Treatment: Total removal: 18.76 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.53 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 0.00399 1.63 1000 Water 9.3 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 1.36 1.3e+004 0 Persistence Time: 2.69e+003 hr
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