Try beta.chemspider
- 2 of 2 defined stereocentres
(1S,2S)-2-(2-{[3-(1H-Benzimidazol-2-yl)propyl](methyl)amino}ethyl)-6-fluoro-1-isopropyl-1,2,3,4-tetrahydro-2-naphthalenyl cyclopropanecarboxylate
CC(C)[C@H]1c2ccc(cc2CC[C@@]1(CCN(C)CCCc3[nH]c4ccccc4n3)OC(=O)C5CC5)F
InChI=1S/C30H38FN3O2/c1-20(2)28-24-13-12-23(31)19-22(24)14-15-30(28,36-29(35)21-10-11-21)16-18-34(3)17-6-9-27-32-25-7-4-5-8-26(25)33-27/h4-5,7-8,12-13,19-21,28H,6,9-11,14-18H2,1-3H3,(H,32,33)/t28-,30-/m0/s1
VHHVPDKNKPNKHY-JDXGNMNLSA-N
CSID:8132889, http://www.chemspider.com/Chemical-Structure.8132889.html (accessed 02:36, Jun 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) = 7.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 638.37 (Adapted Stein & Brown method) Melting Pt (deg C): 277.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-014 (Modified Grain method) Subcooled liquid VP: 7.26E-012 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): 0.001697 log Kow used: 7.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00089302 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.18E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.574E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.83 (KowWin est) Log Kaw used: -11.050 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.880 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3475 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1545 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7338 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2504 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0153 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): 9.68E-010 Pa (7.26E-012 mm Hg) Log Koa (Koawin est ): 18.880 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.1E+003 Octanol/air (Koa) model: 1.86E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 197.6580 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.649 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.579E+007 Log Koc: 7.198 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.297E-001 L/mol-sec Kb Half-Life at pH 8: 61.828 days Kb Half-Life at pH 7: 1.693 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.023 (BCF = 105.5) log Kow used: 7.83 (estimated) Volatilization from Water: Henry LC: 2.18E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.955E+009 hours (2.481E+008 days) Half-Life from Model Lake : 6.496E+010 hours (2.707E+009 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.00484 1.3 1000 Water 0.738 4.32e+003 1000 Soil 41.5 8.64e+003 1000 Sediment 57.7 3.89e+004 0 Persistence Time: 1.11e+004 hr
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