- 2 of 2 defined stereocentres
(1S,4S)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-1-naphthalenamine
c1ccc2c(c1)[C@@H](CC[C@@H]2N)c3ccc(c(c3)Cl)Cl
InChI=1S/C16H15Cl2N/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16H,6,8,19H2/t11-,16-/m0/s1
SRPXSILJHWNFMK-ZBEGNZNMSA-N
CSID:102729, http://www.chemspider.com/Chemical-Structure.102729.html (accessed 21:09, Jun 1, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 384.89 (Adapted Stein & Brown method) Melting Pt (deg C): 143.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E-006 (Modified Grain method) Subcooled liquid VP: 1.93E-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): 10.61 log Kow used: 4.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.86175 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.32E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.421E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.82 (KowWin est) Log Kaw used: -6.023 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.843 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4521 Biowin2 (Non-Linear Model) : 0.0298 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0898 (months ) Biowin4 (Primary Survey Model) : 3.0702 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0341 Biowin6 (MITI Non-Linear Model): 0.0082 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7475 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): 0.00257 Pa (1.93E-005 mm Hg) Log Koa (Koawin est ): 10.843 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00117 Octanol/air (Koa) model: 0.0171 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0404 Mackay model : 0.0853 Octanol/air (Koa) model: 0.578 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.9208 E-12 cm3/molecule-sec Half-Life = 0.195 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.337 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0629 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.357E+005 Log Koc: 5.372 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 = 3.012 (BCF = 1027) log Kow used: 4.82 (estimated) Volatilization from Water: Henry LC: 2.32E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.314E+004 hours (1798 days) Half-Life from Model Lake : 4.708E+005 hours (1.962E+004 days) Removal In Wastewater Treatment: Total removal: 71.19 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.56 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 0.0501 4.68 1000 Water 8.42 1.44e+003 1000 Soil 74.3 2.88e+003 1000 Sediment 17.3 1.3e+004 0 Persistence Time: 2.53e+003 hr
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