2-Chloroacetamide C2H4ClNO structure – Flashcards

Flashcard maker : Robert Lollar

Molecular Formula C2H4ClNO
Average mass 93.512 Da
Density 1.3±0.1 g/cm3
Boiling Point 256.0±13.0 °C at 760 mmHg
Flash Point 108.6±19.8 °C
Molar Refractivity 19.7±0.3 cm3
Polarizability 7.8±0.5 10-24cm3
Surface Tension 39.0±3.0 dyne/cm
Molar Volume 73.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      120 °C TCI C0086, C2536
      116-119 °C Alfa Aesar
      116-119 °C Merck Millipore 4466, 845148
      116-120 °C Merck Millipore 1362, 802412
      118 °C Jean-Claude Bradley Open Melting Point Dataset 2440
      121 °C Jean-Claude Bradley Open Melting Point Dataset 21168
      116-119 °C Matrix Scientific
      116-119 °C Alfa Aesar A15238
      116-119 °C Matrix Scientific 075993
      118-120 °C Oakwood 079297
    • Experimental Boiling Point:

      220 °C (Decomposes) Alfa Aesar
      220 °C (Decomposes) Alfa Aesar A15238
    • Experimental LogP:

      -0.854 Vitas-M STK298897
    • Experimental Flash Point:

      170 °C Alfa Aesar
      170 °C Alfa Aesar
      170 °F (76.6667 °C)
      Alfa Aesar A15238
      170 °C Oakwood 079297
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      120 °C TCI
      120 °C TCI C0086, C2536
  • Miscellaneous
    • Safety:

      22-36/37-45 Alfa Aesar A15238
      25-43-62 Alfa Aesar A15238
      6.1 Alfa Aesar A15238
      Danger Alfa Aesar A15238
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A15238
      H301-H361f-H317 Alfa Aesar A15238
      P261-P280-P281-P301+P310-P405-P501a Alfa Aesar A15238
      TOXIC Matrix Scientific 075993
      Toxic SynQuest 4148-5-00
  • Gas Chromatography
    • Retention Index (Kovats):

      855 (estimated with error: 89) NIST Spectra mainlib_230033, replib_158685

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

Density: 1.3±0.1 g/cm3
Boiling Point: 256.0±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.4±3.0 kJ/mol
Flash Point: 108.6±19.8 °C
Index of Refraction: 1.448
Molar Refractivity: 19.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.85
ACD/LogD (pH 5.5): -0.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.08
ACD/LogD (pH 7.4): -0.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.08
Polar Surface Area: 43 Å2
Polarizability: 7.8±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 73.7±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) = -0.58
 Log Kow (Exper. database match) = -0.53
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 230.18 (Adapted Stein & Brown method)
 Melting Pt (deg C): 41.60 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0106 (Modified Grain method)
 MP (exp database): 121 deg C
 BP (exp database): 225 deg C
 Subcooled liquid VP: 0.0949 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): 3.457e+005
 log Kow used: -0.53 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 9e+004 mg/L (24 deg C)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.2069e+005 mg/L
 Wat Sol (Exper. database match) = 90000.00

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.94E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.773E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.53 (exp database)
 Log Kaw used: -6.793 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.263
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8018
 Biowin2 (Non-Linear Model) : 0.9255
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7651 (weeks )
 Biowin4 (Primary Survey Model) : 3.8176 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6111
 Biowin6 (MITI Non-Linear Model): 0.6230
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2795
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 12.7 Pa (0.0949 mm Hg)
 Log Koa (Koawin est ): 6.263
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.37E-007 
 Octanol/air (Koa) model: 4.5E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.56E-006 
 Mackay model : 1.9E-005 
 Octanol/air (Koa) model: 3.6E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.2662 E-12 cm3/molecule-sec
 Half-Life = 4.720 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 56.638 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.38E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10.46
 Log Koc: 1.019 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -0.53 (expkow database)

 Volatilization from Water:
 Henry LC: 3.94E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.437E+005 hours (5987 days)
 Half-Life from Model Lake : 1.568E+006 hours (6.532E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 0.0917 113 1000 
 Water 39 360 1000 
 Soil 60.9 720 1000 
 Sediment 0.0715 3.24e+003 0 
 Persistence Time: 575 hr


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