Chloropicrin CCl3NO2 structure

Flashcard maker : Collin Foley

CCl3NO2 structure
Molecular FormulaCCl3NO2
Average mass164.375 Da
Density1.8±0.1 g/cm3
Boiling Point112.0±0.0 °C at 760 mmHg
Flash Point13.0±25.9 °C
Molar Refractivity27.2±0.3 cm3
Polarizability10.8±0.5 10-24cm3
Surface Tension47.0±3.0 dyne/cm
Molar Volume92.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -69.2 °C Oxford University Chemical Safety Data (No longer updated) More details
      -69.2 °C Jean-Claude Bradley Open Melting Point Dataset 16164
      -64 °C Jean-Claude Bradley Open Melting Point Dataset 26572
    • Experimental Boiling Point:

      234 F (112.2222 °C)
      NIOSH PB6300000
      112.4 °C Oxford University Chemical Safety Data (No longer updated) More details
    • Experimental Vapor Pressure:

      18 mmHg NIOSH PB6300000
    • Experimental Freezing Point:

      -93 F (-69.4444 °C)
      NIOSH PB6300000
    • Experimental Solubility:

      0.2% NIOSH PB6300000
  • Miscellaneous
    • Appearance:

      Colorless to faint-yellow, oily liquid with an intensely irritating odor. [pesticide] NIOSH PB6300000
      oily colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. May decompose violently if heated. Large volumes ofthis chemical may be shock-sensitive. Reacts violently with sodium methoxide, propargyl bromideand aniline. Incompatible with 3-bromopropyn
      e, strong oxidizers,plastics, rubber, iron, zinc and other light metals. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 250 mg kg-1, IVN-GPG LD50 4 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      PVA gloves, safety glasses, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH PB6300000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH PB6300000
    • Symptoms:

      Irritation eyes, skin, respiratory system; lacrimation (discharge of tears); cough, pulmonary edema; nausea, vomiting NIOSH PB6300000
    • Target Organs:

      Eyes, skin, respiratory system NIOSH PB6300000
    • Incompatibility:

      Strong oxidizers [Note: The material may explode when heated under confinement.] NIOSH PB6300000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation Provide: Eyewash, Quick drench NIOSH PB6300000
    • Exposure Limits:

      NIOSH REL : TWA 0.1 ppm (0.7 mg/m 3 ) OSHA PEL : TWA 0.1 ppm (0.7 mg/m 3 ) NIOSH PB6300000
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      761.3 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 20 C; End T: 200 C; Start time: 5 min; CAS no: 76062; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yasuhara, A.; Morita, M.; Fuwa, K., Temperature-programmed retention indices of 221 halogenated organic compounds with 1-bromoalkanes as references, J. Chromatogr., 328, 1985, 35-48.) NIST Spectra nist ri

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

Density: 1.8±0.1 g/cm3
Boiling Point: 112.0±0.0 °C at 760 mmHg
Vapour Pressure: 22.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.1±3.0 kJ/mol
Flash Point: 13.0±25.9 °C
Index of Refraction: 1.503
Molar Refractivity: 27.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.79
ACD/KOC (pH 5.5): 520.59
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.79
ACD/KOC (pH 7.4): 520.59
Polar Surface Area: 46 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 92.0±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) = -0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 372.53 (Adapted Stein & Brown method)
 Melting Pt (deg C): 147.26 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.72E-008 (Modified Grain method)
 Subcooled liquid VP: 1.17E-006 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): 1.058e+005
 log Kow used: -0.25 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 7937 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.02E-015 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.382E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.25 (KowWin est)
 Log Kaw used: -13.380 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.130
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1507
 Biowin2 (Non-Linear Model) : 0.0013
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.1020 (months )
 Biowin4 (Primary Survey Model) : 3.1539 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2817
 Biowin6 (MITI Non-Linear Model): 0.0290
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0202
 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): 0.000156 Pa (1.17E-006 mm Hg)
 Log Koa (Koawin est ): 13.130
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0192 
 Octanol/air (Koa) model: 3.31 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.41 
 Mackay model : 0.606 
 Octanol/air (Koa) model: 0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0000 E-12 cm3/molecule-sec
 Half-Life = -------
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.508 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 116
 Log Koc: 2.064 

 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: -0.25 (estimated)

 Volatilization from Water:
 Henry LC: 1.02E-015 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.382E+011 hours (3.076E+010 days)
 Half-Life from Model Lake : 8.053E+012 hours (3.355E+011 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 2.16e-008 1e+005 1000 
 Water 49.1 1.44e+003 1000 
 Soil 50.8 2.88e+003 1000 
 Sediment 0.0959 1.3e+004 0 
 Persistence Time: 1.18e+003 hr


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