Try beta.chemspider
- 2 of 2 defined stereocentres
(1R,3S)-3-(3,4-Dichlorophenyl)-N-methyl-1-indanamine
CN[C@@H]1C[C@H](c2c1cccc2)c3ccc(c(c3)Cl)Cl
InChI=1S/C16H15Cl2N/c1-19-16-9-13(11-4-2-3-5-12(11)16)10-6-7-14(17)15(18)8-10/h2-8,13,16,19H,9H2,1H3/t13-,16+/m0/s1
SVFXPTLYMIXFRX-XJKSGUPXSA-N
CSID:112242, http://www.chemspider.com/Chemical-Structure.112242.html (accessed 03:29, Apr 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) = 4.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.75 (Adapted Stein & Brown method) Melting Pt (deg C): 132.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.85E-006 (Modified Grain method) Subcooled liquid VP: 3.39E-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): 11.15 log Kow used: 4.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3033 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.84E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.828E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.80 (KowWin est) Log Kaw used: -5.804 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.604 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) : -0.0534 Biowin6 (MITI Non-Linear Model): 0.0066 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7070 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): 0.00452 Pa (3.39E-005 mm Hg) Log Koa (Koawin est ): 10.604 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000664 Octanol/air (Koa) model: 0.00986 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0234 Mackay model : 0.0504 Octanol/air (Koa) model: 0.441 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.4158 E-12 cm3/molecule-sec Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.468 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0369 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.855E+005 Log Koc: 5.268 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 = 2.992 (BCF = 982.4) log Kow used: 4.80 (estimated) Volatilization from Water: Henry LC: 3.84E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.607E+004 hours (1086 days) Half-Life from Model Lake : 2.845E+005 hours (1.185E+004 days) Removal In Wastewater Treatment: Total removal: 70.37 percent Total biodegradation: 0.63 percent Total sludge adsorption: 69.74 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 0.0472 2.94 1000 Water 9.27 1.44e+003 1000 Soil 72.5 2.88e+003 1000 Sediment 18.2 1.3e+004 0 Persistence Time: 2.27e+003 hr
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