Try beta.chemspider
- 3 of 3 defined stereocentres
(1R)-2-Methyl-1-[(4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]-2-propen-1-ol
CC(=C)[C@@H]([C@@H]1c2cccc3c2c(c[nH]3)C[C@H]1NC)O
InChI=1S/C16H20N2O/c1-9(2)16(19)15-11-5-4-6-12-14(11)10(8-18-12)7-13(15)17-3/h4-6,8,13,15-19H,1,7H2,2-3H3/t13-,15-,16+/m1/s1
RYJKMWDFKMAASW-BMFZPTHFSA-N
CSID:149594, http://www.chemspider.com/Chemical-Structure.149594.html (accessed 15:22, May 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) = 2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.09 (Adapted Stein & Brown method) Melting Pt (deg C): 151.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.49E-009 (Modified Grain method) Subcooled liquid VP: 8.74E-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): 254.9 log Kow used: 2.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2495.4 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 : 1.42E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.942E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (KowWin est) Log Kaw used: -12.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.376 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0474 Biowin2 (Non-Linear Model) : 0.9399 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6674 (weeks-months) Biowin4 (Primary Survey Model) : 3.5136 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0863 Biowin6 (MITI Non-Linear Model): 0.0248 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1287 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): 1.17E-005 Pa (8.74E-008 mm Hg) Log Koa (Koawin est ): 14.376 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.257 Octanol/air (Koa) model: 58.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.903 Mackay model : 0.954 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 355.6721 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.652 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5134 Log Koc: 3.710 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 = 0.300 (BCF = 1.996) log Kow used: 2.14 (estimated) Volatilization from Water: Henry LC: 1.42E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.601E+010 hours (2.751E+009 days) Half-Life from Model Lake : 7.202E+011 hours (3.001E+010 days) Removal In Wastewater Treatment: Total removal: 2.40 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.30 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 1.59e-006 0.7 1000 Water 20.6 900 1000 Soil 79.3 1.8e+003 1000 Sediment 0.0951 8.1e+003 0 Persistence Time: 1.49e+003 hr
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