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- 2 of 2 defined stereocentres
3-[(3R,4R)-3,4-Dimethyl-4-piperidinyl]phenol
C[C@H]1CNCC[C@@]1(C)c2cccc(c2)O
InChI=1S/C13H19NO/c1-10-9-14-7-6-13(10,2)11-4-3-5-12(15)8-11/h3-5,8,10,14-15H,6-7,9H2,1-2H3/t10-,13+/m0/s1
HXZDAOSDNCHKFE-GXFFZTMASA-N
CSID:9227928, http://www.chemspider.com/Chemical-Structure.9227928.html (accessed 20:40, Apr 26, 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) = 3.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 327.59 (Adapted Stein & Brown method) Melting Pt (deg C): 116.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.64E-005 (Modified Grain method) Subcooled liquid VP: 0.000132 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): 2867 log Kow used: 3.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15518 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 : 2.54E-010 atm-m3/mole Group Method: 1.73E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.545E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.21 (KowWin est) Log Kaw used: -7.984 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.194 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7355 Biowin2 (Non-Linear Model) : 0.5960 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6142 (weeks-months) Biowin4 (Primary Survey Model) : 3.4811 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3718 Biowin6 (MITI Non-Linear Model): 0.1546 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1016 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): 0.0176 Pa (0.000132 mm Hg) Log Koa (Koawin est ): 11.194 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00017 Octanol/air (Koa) model: 0.0384 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00612 Mackay model : 0.0135 Octanol/air (Koa) model: 0.754 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 162.6150 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.789 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00979 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.461E+004 Log Koc: 4.165 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 = 1.774 (BCF = 59.48) log Kow used: 3.21 (estimated) Volatilization from Water: Henry LC: 1.73E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.849E+007 hours (2.02E+006 days) Half-Life from Model Lake : 5.29E+008 hours (2.204E+007 days) Removal In Wastewater Treatment: Total removal: 7.93 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.79 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 0.000131 1.58 1000 Water 12.2 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.448 8.1e+003 0 Persistence Time: 1.81e+003 hr
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