clortermine C10H14ClN structure

Flashcard maker : Blake Terry

Molecular Formula C10H14ClN
Average mass 183.678 Da
Density 1.1┬▒0.1 g/cm3
Boiling Point 255.8┬▒15.0 °C at 760 mmHg
Flash Point 127.0┬▒8.4 °C
Molar Refractivity 53.5┬▒0.3 cm3
Polarizability 21.2┬▒0.5 10-24cm3
Surface Tension 37.7┬▒3.0 dyne/cm
Molar Volume 170.9┬▒3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      1430 (estimated with error: 89) NIST Spectra mainlib_334905, replib_247654
    • Retention Index (Linear):

      1305 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; End T: 295 C; CAS no: 10389738; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Anderson, W.H.; Stafford, D.T., Applications of capillary gas chromatography in routine toxicological analyses, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 6, 1983, 247-254.) 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: 255.8┬▒15.0 °C at 760 mmHg
Vapour Pressure: 0.0┬▒0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.3┬▒3.0 kJ/mol
Flash Point: 127.0┬▒8.4 °C
Index of Refraction: 1.538
Molar Refractivity: 53.5┬▒0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): -0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.26
Polar Surface Area: 26 Å2
Polarizability: 21.2┬▒0.5 10-24cm3
Surface Tension: 37.7┬▒3.0 dyne/cm
Molar Volume: 170.9┬▒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) = 2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 252.28 (Adapted Stein & Brown method)
 Melting Pt (deg C): 50.38 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0138 (Modified Grain method)
 BP (exp database): 117 @ 16 mm Hg deg C
 Subcooled liquid VP: 0.0237 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): 1968
 log Kow used: 2.85 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 646.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.06E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.695E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.85 (KowWin est)
 Log Kaw used: -4.363 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.213
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5022
 Biowin2 (Non-Linear Model) : 0.1609
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3241 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2387 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2508
 Biowin6 (MITI Non-Linear Model): 0.0768
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3858
 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): 3.16 Pa (0.0237 mm Hg)
 Log Koa (Koawin est ): 7.213
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.49E-007 
 Octanol/air (Koa) model: 4.01E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.43E-005 
 Mackay model : 7.59E-005 
 Octanol/air (Koa) model: 0.000321 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 24.1545 E-12 cm3/molecule-sec
 Half-Life = 0.443 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.314 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.51E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2618
 Log Koc: 3.418 

 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 = 1.497 (BCF = 31.41)
 log Kow used: 2.85 (estimated)

 Volatilization from Water:
 Henry LC: 1.06E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 750 hours (31.25 days)
 Half-Life from Model Lake : 8295 hours (345.6 days)

 Removal In Wastewater Treatment:
 Total removal: 4.66 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 4.48 percent
 Total to Air: 0.06 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.429 10.6 1000 
 Water 20.1 900 1000 
 Soil 79.1 1.8e+003 1000 
 Sediment 0.33 8.1e+003 0 
 Persistence Time: 1.02e+003 hr




 

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