Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
(1R)-N-[2-(2-Acetylhydrazino)-2-oxoethyl]-1-(4-bromophenyl)-1-propanaminium
Brc1ccc(cc1)[C@@H](CC)[NH2+]CC(=O)NNC(=O)C
InChI=1S/C13H18BrN3O2/c1-3-12(10-4-6-11(14)7-5-10)15-8-13(19)17-16-9(2)18/h4-7,12,15H,3,8H2,1-2H3,(H,16,18)(H,17,19)/p+1/t12-/m1/s1
GMNIVLNUNVYCSX-GFCCVEGCSA-O
CSID:6939108, http://www.chemspider.com/Chemical-Structure.6939108.html (accessed 05:02, Jun 1, 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) = 1.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.60 (Adapted Stein & Brown method) Melting Pt (deg C): 215.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.87E-010 (Modified Grain method) Subcooled liquid VP: 1.98E-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): 626.4 log Kow used: 1.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.13E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.289E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.32 (KowWin est) Log Kaw used: -11.601 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.921 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6348 Biowin2 (Non-Linear Model) : 0.0980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3623 (weeks-months) Biowin4 (Primary Survey Model) : 3.2640 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3144 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5576 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): 2.64E-006 Pa (1.98E-008 mm Hg) Log Koa (Koawin est ): 12.921 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.14 Octanol/air (Koa) model: 2.05 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.976 Mackay model : 0.989 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.6015 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.215 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3556 Log Koc: 3.551 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 = 0.315 (BCF = 2.066) log Kow used: 1.32 (estimated) Volatilization from Water: Henry LC: 6.13E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.73E+010 hours (7.21E+008 days) Half-Life from Model Lake : 1.888E+011 hours (7.865E+009 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 4.76e-005 2.43 1000 Water 36.2 900 1000 Soil 63.8 1.8e+003 1000 Sediment 0.0839 8.1e+003 0 Persistence Time: 1.13e+003 hr
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