Try beta.chemspider
- 1 of 1 defined stereocentres
(2R)-2-Chloro-N-(2,5-dimethoxyphenyl)propanamide
C[C@H](C(=O)Nc1cc(ccc1OC)OC)Cl
InChI=1S/C11H14ClNO3/c1-7(12)11(14)13-9-6-8(15-2)4-5-10(9)16-3/h4-7H,1-3H3,(H,13,14)/t7-/m1/s1
RMRDVDAALOHFAM-SSDOTTSWSA-N
CSID:1862287, http://www.chemspider.com/Chemical-Structure.1862287.html (accessed 04:56, 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) = 1.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 382.60 (Adapted Stein & Brown method) Melting Pt (deg C): 140.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-006 (Modified Grain method) Subcooled liquid VP: 2.19E-005 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): 912.8 log Kow used: 1.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 145.34 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Haloacetamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.199E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.70 (KowWin est) Log Kaw used: -9.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.084 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9941 Biowin2 (Non-Linear Model) : 0.9925 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3170 (weeks-months) Biowin4 (Primary Survey Model) : 3.7552 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4805 Biowin6 (MITI Non-Linear Model): 0.2144 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0813 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): 0.00292 Pa (2.19E-005 mm Hg) Log Koa (Koawin est ): 11.084 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00103 Octanol/air (Koa) model: 0.0298 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0358 Mackay model : 0.0759 Octanol/air (Koa) model: 0.704 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.0851 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.060 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0559 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 60.11 Log Koc: 1.779 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 = 0.606 (BCF = 4.036) log Kow used: 1.70 (estimated) Volatilization from Water: Henry LC: 1.01E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.049E+007 hours (3.771E+006 days) Half-Life from Model Lake : 9.872E+008 hours (4.113E+007 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 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 0.000113 2.12 1000 Water 28.9 900 1000 Soil 71 1.8e+003 1000 Sediment 0.0834 8.1e+003 0 Persistence Time: 1.27e+003 hr
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