Try beta.chemspider
1-Methyl-1,2,3,4-tetrahydro-6,7-isoquinolinediol
CC1c2cc(c(cc2CCN1)O)O
InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3
IBRKLUSXDYATLG-UHFFFAOYSA-N
CSID:49181, http://www.chemspider.com/Chemical-Structure.49181.html (accessed 22:53, 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) = 1.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 335.60 (Adapted Stein & Brown method) Melting Pt (deg C): 128.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.52E-006 (Modified Grain method) Subcooled liquid VP: 2.7E-005 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): 2.013e+005 log Kow used: 1.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.2988e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.39E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.952E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.20 (KowWin est) Log Kaw used: -12.416 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.616 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1023 Biowin2 (Non-Linear Model) : 0.9814 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8655 (weeks ) Biowin4 (Primary Survey Model) : 3.6433 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3118 Biowin6 (MITI Non-Linear Model): 0.2105 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6957 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): 0.0036 Pa (2.7E-005 mm Hg) Log Koa (Koawin est ): 13.616 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000833 Octanol/air (Koa) model: 10.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0292 Mackay model : 0.0625 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 161.9278 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.793 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0459 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4591 Log Koc: 3.662 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 = 0.228 (BCF = 1.689) log Kow used: 1.20 (estimated) Volatilization from Water: Henry LC: 9.39E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.347E+010 hours (3.478E+009 days) Half-Life from Model Lake : 9.106E+011 hours (3.794E+010 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 2.12e-007 1.59 1000 Water 32.7 360 1000 Soil 67.2 720 1000 Sediment 0.0688 3.24e+003 0 Persistence Time: 624 hr
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