Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(1E,2S)-2-(Benzylsulfanyl)-N-[(2S)-2-(methoxymethyl)-1-pyrrolidinyl]-3-[4-(2-methyl-2-propanyl)phenyl]-1-propanimine
S([C@H](/C=N/N1[C@@H](CCC1)COC)Cc2ccc(cc2)C(C)(C)C)Cc3ccccc3
InChI=1S/C26H36N2OS/c1-26(2,3)23-14-12-21(13-15-23)17-25(30-20-22-9-6-5-7-10-22)18-27-28-16-8-11-24(28)19-29-4/h5-7,9-10,12-15,18,24-25H,8,11,16-17,19-20H2,1-4H3/b27-18+/t24-,25-/m0/s1
PGSXQCFPCGPJTM-CECHPXHVSA-N
CSID:9329598, http://www.chemspider.com/Chemical-Structure.9329598.html (accessed 22:54, Jun 15, 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) = 6.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.28 (Adapted Stein & Brown method) Melting Pt (deg C): 199.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.48E-010 (Modified Grain method) Subcooled liquid VP: 3.83E-008 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): 0.003698 log Kow used: 6.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.021023 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.70E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.280E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.75 (KowWin est) Log Kaw used: -8.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.908 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1969 Biowin2 (Non-Linear Model) : 0.0030 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9871 (months ) Biowin4 (Primary Survey Model) : 3.0083 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4982 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4698 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): 5.11E-006 Pa (3.83E-008 mm Hg) Log Koa (Koawin est ): 14.908 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.587 Octanol/air (Koa) model: 199 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.955 Mackay model : 0.979 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 112.7660 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.138 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.244E+006 Log Koc: 6.795 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 = 4.498 (BCF = 3.145e+004) log Kow used: 6.75 (estimated) Volatilization from Water: Henry LC: 1.7E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.097E+006 hours (2.957E+005 days) Half-Life from Model Lake : 7.742E+007 hours (3.226E+006 days) Removal In Wastewater Treatment: Total removal: 93.70 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.92 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 0.00774 2.28 1000 Water 1.51 1.44e+003 1000 Soil 39.7 2.88e+003 1000 Sediment 58.8 1.3e+004 0 Persistence Time: 5.4e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight