meclofenoxate C12H16ClNO3 structure

Flashcard maker : Cara Robinson

Molecular FormulaC12H16ClNO3
Average mass257.713 Da
Density1.2┬▒0.1 g/cm3
Boiling Point345.9┬▒22.0 °C at 760 mmHg
Flash Point163.0┬▒22.3 °C
Molar Refractivity66.5┬▒0.3 cm3
Polarizability26.4┬▒0.5 10-24cm3
Surface Tension39.8┬▒3.0 dyne/cm
Molar Volume218.7┬▒3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Gas Chromatography
    • Retention Index (Kovats):

      1763 (estimated with error: 89) NIST Spectra mainlib_248778, replib_246477, replib_248454
      1790 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 180 C; CAS no: 51683; Active phase: SE-30; Carrier gas: N2; Substrate: 1% se-30 on Anachrom ABS(80-100mesh); Data type: Kovats RI; Authors: Musumarra, G.; Scarlata, G.; Romano, G.; Cappello, G.; Clementi, S.; Giulietti, G., Qualitative organic analysis. Part 2. Identification of drugs by principal components analysis of standardized TLC data in four eluent systems and of retention indices on SE 30, J. Anal. Toxicol., 11, 1987, 154-163., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 51683; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: McLinden, V.J.; Stenhouse, A.M., A chromatography system for drug identification, Forensic Sci. Int., 13, 1979, 71-79.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1763.3 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 25 K/min; Start T: 50 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 51683; Active phase: Ultra-1; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Georgakopoulos, C.G.; Kiburis, J.C.; Jurs, P.C., Prediction of Gas Chromatographic Relative Retention Times of Stimulants and Narcotics, Anal. Chem., 63(18), 1991, 2021-2024.) NIST Spectra nist ri
      1770 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 51683; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.2┬▒0.1 g/cm3
Boiling Point: 345.9┬▒22.0 °C at 760 mmHg
Vapour Pressure: 0.0┬▒0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.0┬▒3.0 kJ/mol
Flash Point: 163.0┬▒22.3 °C
Index of Refraction: 1.520
Molar Refractivity: 66.5┬▒0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): -0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.59
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 6.79
ACD/KOC (pH 7.4): 79.31
Polar Surface Area: 39 Å2
Polarizability: 26.4┬▒0.5 10-24cm3
Surface Tension: 39.8┬▒3.0 dyne/cm
Molar Volume: 218.7┬▒3.0 cm3

Predicted data is generated using the US Environmental Protection AgencyÔÇÖs EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 322.83 (Adapted Stein & Brown method)
 Melting Pt (deg C): 89.14 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000139 (Modified Grain method)
 Subcooled liquid VP: 0.000576 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): 4660
 log Kow used: 1.96 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1712.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aliphatic Amines
 Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.62E-009 atm-m3/mole
 Group Method: 1.25E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.011E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.96 (KowWin est)
 Log Kaw used: -6.970 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.930
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5433
 Biowin2 (Non-Linear Model) : 0.8082
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2503 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3287 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5877
 Biowin6 (MITI Non-Linear Model): 0.4022
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.7541
 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): 0.0768 Pa (0.000576 mm Hg)
 Log Koa (Koawin est ): 8.930
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.91E-005 
 Octanol/air (Koa) model: 0.000209 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00141 
 Mackay model : 0.00312 
 Octanol/air (Koa) model: 0.0164 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 89.0965 E-12 cm3/molecule-sec
 Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.441 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00226 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 391.5
 Log Koc: 2.593 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 5.573E+000 L/mol-sec
 Kb Half-Life at pH 8: 1.439 days 
 Kb Half-Life at pH 7: 14.394 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.806 (BCF = 6.401)
 log Kow used: 1.96 (estimated)

 Volatilization from Water:
 Henry LC: 2.62E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.587E+005 hours (1.495E+004 days)
 Half-Life from Model Lake : 3.914E+006 hours (1.631E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 2.21 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.12 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 0.0221 2.88 1000 
 Water 24.8 900 1000 
 Soil 75.1 1.8e+003 1000 
 Sediment 0.0913 8.1e+003 0 
 Persistence Time: 1.28e+003 hr




 

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