- Double-bond stereo
- 2 of 2 defined stereocentres
(2E)-3-[(4R,5S)-4-Amino-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]-2-methyl-2-propen-1-ol
C/C(=C\[C@H]1c2cccc3c2c(c[nH]3)C[C@H]1N)/CO
InChI=1S/C15H18N2O/c1-9(8-18)5-12-11-3-2-4-14-15(11)10(7-17-14)6-13(12)16/h2-5,7,12-13,17-18H,6,8,16H2,1H3/b9-5+/t12-,13+/m0/s1
QPYLOULWBAJLGK-ZUYHJEFZSA-N
CSID:4947526, http://www.chemspider.com/Chemical-Structure.4947526.html (accessed 17:44, Apr 19, 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) = 1.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.75 (Adapted Stein & Brown method) Melting Pt (deg C): 163.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.38E-009 (Modified Grain method) Subcooled liquid VP: 3.69E-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): 769.5 log Kow used: 1.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4262.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.66E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.718E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.67 (KowWin est) Log Kaw used: -12.504 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.174 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0541 Biowin2 (Non-Linear Model) : 0.9502 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6984 (weeks-months) Biowin4 (Primary Survey Model) : 3.5338 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2215 Biowin6 (MITI Non-Linear Model): 0.0582 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4736 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): 4.92E-006 Pa (3.69E-008 mm Hg) Log Koa (Koawin est ): 14.174 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.61 Octanol/air (Koa) model: 36.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.957 Mackay model : 0.98 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 342.2758 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.500 Min Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4049 Log Koc: 3.607 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 = -0.062 (BCF = 0.8662) log Kow used: 1.67 (estimated) Volatilization from Water: Henry LC: 7.66E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.19E+011 hours (4.958E+009 days) Half-Life from Model Lake : 1.298E+012 hours (5.408E+010 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 2.38e-006 0.345 1000 Water 29.5 900 1000 Soil 70.4 1.8e+003 1000 Sediment 0.0832 8.1e+003 0 Persistence Time: 1.26e+003 hr
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