Try beta.chemspider
- 2 of 2 defined stereocentres
(4-{[(1S,2S)-2-{[Allyl(cyclopropyl)amino]methyl}cyclopropyl]methoxy}phenyl)(4-bromophenyl)methanone
C=CCN(C[C@H]1C[C@@H]1COc2ccc(cc2)C(=O)c3ccc(cc3)Br)C4CC4
InChI=1S/C24H26BrNO2/c1-2-13-26(22-9-10-22)15-19-14-20(19)16-28-23-11-5-18(6-12-23)24(27)17-3-7-21(25)8-4-17/h2-8,11-12,19-20,22H,1,9-10,13-16H2/t19-,20-/m1/s1
ICPGWJRDLWZVKA-WOJBJXKFSA-N
CSID:393464, http://www.chemspider.com/Chemical-Structure.393464.html (accessed 03:38, Apr 27, 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) = 6.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.31 (Adapted Stein & Brown method) Melting Pt (deg C): 206.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.33E-010 (Modified Grain method) Subcooled liquid VP: 6.08E-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): 0.03505 log Kow used: 6.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.04735 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.17E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.212E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.67 (KowWin est) Log Kaw used: -8.887 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.557 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3610 Biowin2 (Non-Linear Model) : 0.0047 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7546 (months ) Biowin4 (Primary Survey Model) : 2.8258 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1260 Biowin6 (MITI Non-Linear Model): 0.0089 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6004 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): 8.11E-006 Pa (6.08E-008 mm Hg) Log Koa (Koawin est ): 15.557 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.37 Octanol/air (Koa) model: 885 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.93 Mackay model : 0.967 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 140.3082 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.915 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.172E+004 Log Koc: 4.912 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 = 3.597 (BCF = 3952) log Kow used: 6.67 (estimated) Volatilization from Water: Henry LC: 3.17E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.876E+007 hours (1.615E+006 days) Half-Life from Model Lake : 4.228E+008 hours (1.762E+007 days) Removal In Wastewater Treatment: Total removal: 93.63 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.85 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 0.00138 1.69 1000 Water 1.48 1.44e+003 1000 Soil 43.1 2.88e+003 1000 Sediment 55.4 1.3e+004 0 Persistence Time: 5.81e+003 hr
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