Try beta.chemspider
- Double-bond stereo
1-(2-{4-[(1Z)-1-(4-Ethynylphenyl)-2-phenyl-1-buten-1-yl]phenoxy}ethyl)pyrrolidine
CC/C(=C(\C1=CC=C(C=C1)C#C)/C2=CC=C(C=C2)OCCN3CCCC3)/C4=CC=CC=C4
InChI=1S/C30H31NO/c1-3-24-12-14-26(15-13-24)30(29(4-2)25-10-6-5-7-11-25)27-16-18-28(19-17-27)32-23-22-31-20-8-9-21-31/h1,5-7,10-19H,4,8-9,20-23H2,2H3/b30-29-
IBRMXTDZJUFYSV-FLWNBWAVSA-N
CSID:8427121, http://www.chemspider.com/Chemical-Structure.8427121.html (accessed 01:13, Jul 6, 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) = 7.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.43 (Adapted Stein & Brown method) Melting Pt (deg C): 225.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.65E-011 (Modified Grain method) Subcooled liquid VP: 5.2E-009 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): 0.01016 log Kow used: 7.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00098849 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.66E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.993E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.44 (KowWin est) Log Kaw used: -8.504 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.944 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6016 Biowin2 (Non-Linear Model) : 0.2399 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9766 (months ) Biowin4 (Primary Survey Model) : 3.0335 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0973 Biowin6 (MITI Non-Linear Model): 0.0047 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5648 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): 6.93E-007 Pa (5.2E-009 mm Hg) Log Koa (Koawin est ): 15.944 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.33 Octanol/air (Koa) model: 2.16E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 260.0043 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.619 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1965.635864 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 0.840 Min Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.951E+007 Log Koc: 7.998 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 = 4.208 (BCF = 1.616e+004) log Kow used: 7.44 (estimated) Volatilization from Water: Henry LC: 7.66E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.569E+007 hours (6.539E+005 days) Half-Life from Model Lake : 1.712E+008 hours (7.134E+006 days) Removal In Wastewater Treatment: Total removal: 93.97 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.19 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 0.000143 0.0138 1000 Water 1.46 1.44e+003 1000 Soil 30 2.88e+003 1000 Sediment 68.6 1.3e+004 0 Persistence Time: 4.63e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight