Try beta.chemspider
- 1 of 1 defined stereocentres
(2S)-2-Isopropyl-5-[methyl(2-phenylethyl)amino]-2-phenylpentanenitrile
CC(C)[C@](CCCN(C)CCc1ccccc1)(C#N)c2ccccc2
InChI=1S/C23H30N2/c1-20(2)23(19-24,22-13-8-5-9-14-22)16-10-17-25(3)18-15-21-11-6-4-7-12-21/h4-9,11-14,20H,10,15-18H2,1-3H3/t23-/m0/s1
DWAWDSVKAUWFHC-QHCPKHFHSA-N
CSID:65021, http://www.chemspider.com/Chemical-Structure.65021.html (accessed 18:30, 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) = 5.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.54 (Adapted Stein & Brown method) Melting Pt (deg C): 165.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.55E-008 (Modified Grain method) Subcooled liquid VP: 1E-006 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): 0.8423 log Kow used: 5.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22437 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.18E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.855E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.51 (KowWin est) Log Kaw used: -7.532 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.042 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8170 Biowin2 (Non-Linear Model) : 0.9582 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8798 (months ) Biowin4 (Primary Survey Model) : 2.7997 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0539 Biowin6 (MITI Non-Linear Model): 0.0101 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5133 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): 0.000133 Pa (1E-006 mm Hg) Log Koa (Koawin est ): 13.042 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0225 Octanol/air (Koa) model: 2.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.448 Mackay model : 0.643 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.4694 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.229 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.546 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.961E+005 Log Koc: 5.952 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 = 3.540 (BCF = 3469) log Kow used: 5.51 (estimated) Volatilization from Water: Henry LC: 7.18E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.491E+006 hours (6.214E+004 days) Half-Life from Model Lake : 1.627E+007 hours (6.779E+005 days) Removal In Wastewater Treatment: Total removal: 88.41 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.66 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 0.00408 2.46 1000 Water 4.15 1.44e+003 1000 Soil 59.6 2.88e+003 1000 Sediment 36.3 1.3e+004 0 Persistence Time: 4.11e+003 hr
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