4-Nitrophenyl chloroformate C7H4ClNO4 structure

C7H4ClNO4 structure
Molecular Formula C7H4ClNO4
Average mass 201.564 Da
Density 1.5±0.1 g/cm3
Boiling Point 283.6±13.0 °C at 760 mmHg
Flash Point 125.3±19.8 °C
Molar Refractivity 44.4±0.3 cm3
Polarizability 17.6±0.5 10-24cm3
Surface Tension 54.2±3.0 dyne/cm
Molar Volume 133.8±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Off-White Powder Novochemy
      [NC-19845]
      solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong bases, acids. Combustible. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy
      [NC-19845]
      20/21/36/37/39 Novochemy
      [NC-19845]
      20/22-34 Alfa Aesar A18742
      26-36/37/39-45 Alfa Aesar A18742
      8 Alfa Aesar A18742
      C Abblis Chemicals AB1002534
      Corrosive/Harmful/Moisture Sensitive/Keep Cold/Store under Argon SynQuest 4654-5-X1, 57279
      Danger Alfa Aesar A18742
      Danger Biosynth Q-101208
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A18742
      GHS05; GHS07 Biosynth Q-101208
      GHS07; GHS09 Novochemy
      [NC-19845]
      H314; H335 Biosynth Q-101208
      H314-H302-H332 Alfa Aesar A18742
      H332; H403 Novochemy
      [NC-19845]
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar A18742
      P261; P280; P305+P351+P338; P310 Biosynth Q-101208
      P309+P311; P211; P242 Novochemy
      [NC-19845]
      R52/53 Novochemy
      [NC-19845]
      Safety glasses, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Novochemy
      [NC-19845]
  • Gas Chromatography

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

Density: 1.5±0.1 g/cm3
Boiling Point: 283.6±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.3±3.0 kJ/mol
Flash Point: 125.3±19.8 °C
Index of Refraction: 1.577
Molar Refractivity: 44.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 60.76
ACD/KOC (pH 5.5): 658.18
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 60.76
ACD/KOC (pH 7.4): 658.18
Polar Surface Area: 72 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 133.8±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) = 1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 289.71 (Adapted Stein & Brown method)
 Melting Pt (deg C): 79.20 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00103 (Modified Grain method)
 Subcooled liquid VP: 0.00336 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): 1752
 log Kow used: 1.17 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1687.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.43E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.559E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.17 (KowWin est)
 Log Kaw used: -3.853 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.023
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3465
 Biowin2 (Non-Linear Model) : 0.0861
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5841 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4485 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0422
 Biowin6 (MITI Non-Linear Model): 0.0054
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2403
 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): 0.448 Pa (0.00336 mm Hg)
 Log Koa (Koawin est ): 5.023
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.7E-006 
 Octanol/air (Koa) model: 2.59E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000242 
 Mackay model : 0.000535 
 Octanol/air (Koa) model: 2.07E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.2513 E-12 cm3/molecule-sec
 Half-Life = 42.558 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000389 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 107.4
 Log Koc: 2.031 

 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 = 0.201 (BCF = 1.589)
 log Kow used: 1.17 (estimated)

 Volatilization from Water:
 Henry LC: 3.43E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 243.8 hours (10.16 days)
 Half-Life from Model Lake : 2779 hours (115.8 days)

 Removal In Wastewater Treatment:
 Total removal: 2.10 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.81 percent
 Total to Air: 0.19 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.95 1.02e+003 1000 
 Water 45.1 900 1000 
 Soil 49.9 1.8e+003 1000 
 Sediment 0.0993 8.1e+003 0 
 Persistence Time: 659 hr




 

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