- 2 of 2 defined stereocentres
(1R,4R)-4-Benzyl-4-[3-(dimethylamino)propoxy]cycloheptanol
CN(C)CCCO[C@@]1(CCC[C@H](CC1)O)Cc2ccccc2
InChI=1S/C19H31NO2/c1-20(2)14-7-15-22-19(12-6-10-18(21)11-13-19)16-17-8-4-3-5-9-17/h3-5,8-9,18,21H,6-7,10-16H2,1-2H3/t18-,19-/m1/s1
UOGZUHVCOKDWIM-RTBURBONSA-N
CSID:166665, http://www.chemspider.com/Chemical-Structure.166665.html (accessed 19:25, Mar 28, 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) = 3.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.12 (Adapted Stein & Brown method) Melting Pt (deg C): 144.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.39E-008 (Modified Grain method) Subcooled liquid VP: 2.25E-007 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): 90.67 log Kow used: 3.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1533.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.13E-012 atm-m3/mole Group Method: 1.81E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.162E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.64 (KowWin est) Log Kaw used: -9.535 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.175 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2071 Biowin2 (Non-Linear Model) : 0.0054 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1557 (months ) Biowin4 (Primary Survey Model) : 3.0217 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1943 Biowin6 (MITI Non-Linear Model): 0.0483 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7200 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): 3E-005 Pa (2.25E-007 mm Hg) Log Koa (Koawin est ): 13.175 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.1 Octanol/air (Koa) model: 3.67 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.783 Mackay model : 0.889 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.0498 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.060 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.836 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1262 Log Koc: 3.101 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 = 2.102 (BCF = 126.5) log Kow used: 3.64 (estimated) Volatilization from Water: Henry LC: 1.81E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.653E+009 hours (2.356E+008 days) Half-Life from Model Lake : 6.167E+010 hours (2.57E+009 days) Removal In Wastewater Treatment: Total removal: 16.63 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.42 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 4.57e-006 2.12 1000 Water 8.97 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.1 1.3e+004 0 Persistence Time: 2.86e+003 hr
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