chloroacetanilide C8H8ClNO structure – Flashcards

Flashcard maker : Tilly Wilkinson

C8H8ClNO structure
Molecular Formula C8H8ClNO
Average mass 169.608 Da
Density 1.3±0.1 g/cm3
Boiling Point 340.0±25.0 °C at 760 mmHg
Flash Point 159.5±23.2 °C
Molar Refractivity 45.4±0.3 cm3
Polarizability 18.0±0.5 10-24cm3
Surface Tension 46.4±3.0 dyne/cm
Molar Volume 133.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      87 °C Jean-Claude Bradley Open Melting Point Dataset 19448
      136-139 °C SynQuest 67171, 4648-5-Y6
      136-139 °C BIONET-Key Organics
      136-139 °C BIONET-Key Organics 99056, JS-102C
    • Experimental LogP:

      1.483 Synthon-Lab
      [SL001787]
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 029452
      Irritant SynQuest 4648-5-Y6, 67171
      Xi Abblis Chemicals AB1004788
  • Gas Chromatography
    • Retention Index (Kovats):

      1518 (estimated with error: 89) NIST Spectra mainlib_240063, replib_265816

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

Density: 1.3±0.1 g/cm3
Boiling Point: 340.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.4±3.0 kJ/mol
Flash Point: 159.5±23.2 °C
Index of Refraction: 1.593
Molar Refractivity: 45.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.63
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 8.64
ACD/KOC (pH 5.5): 162.90
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 8.64
ACD/KOC (pH 7.4): 162.90
Polar Surface Area: 29 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 133.9±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) = 1.68
 Log Kow (Exper. database match) = 1.63
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 336.75 (Adapted Stein & Brown method)
 Melting Pt (deg C): 106.43 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.89E-005 (Modified Grain method)
 MP (exp database): 87 deg C
 Subcooled liquid VP: 0.000272 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): 2504
 log Kow used: 1.63 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 938.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.17E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.141E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.63 (exp database)
 Log Kaw used: -7.052 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.682
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8936
 Biowin2 (Non-Linear Model) : 0.9622
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6190 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.7127 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4258
 Biowin6 (MITI Non-Linear Model): 0.2509
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0206
 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): 0.0363 Pa (0.000272 mm Hg)
 Log Koa (Koawin est ): 8.682
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.27E-005 
 Octanol/air (Koa) model: 0.000118 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00298 
 Mackay model : 0.00657 
 Octanol/air (Koa) model: 0.00935 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 12.6827 E-12 cm3/molecule-sec
 Half-Life = 0.843 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 10.120 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00478 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 73.63
 Log Koc: 1.867 

 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 = 0.555 (BCF = 3.59)
 log Kow used: 1.63 (expkow database)

 Volatilization from Water:
 Henry LC: 2.17E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.514E+005 hours (1.464E+004 days)
 Half-Life from Model Lake : 3.833E+006 hours (1.597E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 2.02 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.92 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 0.0234 20.2 1000 
 Water 30.5 900 1000 
 Soil 69.4 1.8e+003 1000 
 Sediment 0.0836 8.1e+003 0 
 Persistence Time: 1.22e+003 hr




 

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