Beclamide C10H12ClNO structure

C10H12ClNO structure
Molecular Formula C10H12ClNO
Average mass 197.661 Da
Density 1.1±0.1 g/cm3
Boiling Point 386.9±35.0 °C at 760 mmHg
Flash Point 187.8±25.9 °C
Molar Refractivity 53.5±0.3 cm3
Polarizability 21.2±0.5 10-24cm3
Surface Tension 40.3±3.0 dyne/cm
Molar Volume 172.6±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1717 (estimated with error: 89) NIST Spectra mainlib_298605, replib_97022, replib_120501
      1697 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 180 C; CAS no: 501688; 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.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1685 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 2.5 K/min; Start T: 120 C; End T: 200 C; CAS no: 501688; Active phase: SE-30; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri
      1715 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 2.5 K/min; Start T: 120 C; End T: 200 C; CAS no: 501688; Active phase: OV-1; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri
      1678 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 501688; 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: 1.1±0.1 g/cm3
Boiling Point: 386.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.6±3.0 kJ/mol
Flash Point: 187.8±25.9 °C
Index of Refraction: 1.533
Molar Refractivity: 53.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.34
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.39
ACD/KOC (pH 5.5): 198.50
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 11.39
ACD/KOC (pH 7.4): 198.50
Polar Surface Area: 29 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 172.6±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 360.23 (Adapted Stein & Brown method)
 Melting Pt (deg C): 122.35 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.62E-005 (Modified Grain method)
 MP (exp database): 94 deg C
 Subcooled liquid VP: 7.54E-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): 1421
 log Kow used: 1.76 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 100 mg/L ( deg C)
 Exper. Ref: MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2092.7 mg/L
 Wat Sol (Exper. database match) = 100.00
 Exper. Ref: MERCK INDEX (1996)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.27E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.965E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.76 (KowWin est)
 Log Kaw used: -7.421 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.181
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8803
 Biowin2 (Non-Linear Model) : 0.9448
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5570 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6723 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3360
 Biowin6 (MITI Non-Linear Model): 0.1681
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0392
 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): 0.0101 Pa (7.54E-005 mm Hg)
 Log Koa (Koawin est ): 9.181
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000298 
 Octanol/air (Koa) model: 0.000372 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0107 
 Mackay model : 0.0233 
 Octanol/air (Koa) model: 0.0289 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 15.8108 E-12 cm3/molecule-sec
 Half-Life = 0.676 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.118 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.017 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1126
 Log Koc: 3.052 

 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 = 0.653 (BCF = 4.494)
 log Kow used: 1.76 (estimated)

 Volatilization from Water:
 Henry LC: 9.27E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 8.88E+005 hours (3.7E+004 days)
 Half-Life from Model Lake : 9.687E+006 hours (4.036E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 2.08 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.98 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 0.00967 16.2 1000 
 Water 27.8 900 1000 
 Soil 72.1 1.8e+003 1000 
 Sediment 0.0841 8.1e+003 0 
 Persistence Time: 1.29e+003 hr




 

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