ChemSpider 2D Image | Chloropicrin | CCl3NO2

Chloropicrin

  • Molecular FormulaCCl3NO2
  • Average mass164.375 Da
  • Monoisotopic mass162.899460 Da
  • ChemSpider ID13861343

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Chloropicrin [Wiki]
1756135 [Beilstein]
200-930-9 [EINECS]
76-06-2 [RN]
Chlorpikrin [German]
Cloropicrina [Spanish]
I4JTX7Z7U2
KLOP
Methane, trichloronitro- [ACD/Index Name]
MFCD00041878
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

34321_RIEDEL [DBID]
442521_SUPELCO [DBID]
448524_ALDRICH [DBID]
AI3-00027 [DBID]
BRN 1756135 [DBID]
Caswell No. 214 [DBID]
CCRIS 146 [DBID]
EPA Pesticide Chemical Code 081501 [DBID]
G 25 [DBID]
HSDB 977 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

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      oily colourless liquid OU Chemical Safety Data (No longer updated) More details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 OU Chemical Safety Data (No longer updated) More details

    • Toxicity:

      Organic Compound; Organochloride; Pesticide; Lachrymator; Synthetic Compound; Fungicide Toxin, Toxin-Target Database T3D4655
      ORL-RAT LD50 250 mg kg-1, IVN-GPG LD50 4 mg kg-1 OU Chemical Safety Data (No longer updated) More details

    • Safety:

      PVA gloves, safety glasses, good ventilation. OU Chemical Safety Data (No longer updated) More details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

    • Chemical Class:

      A <element>C</element>-nitro compound that is nitromethane in which all three hydrogens are replaced by chlorines. It is a severe irritant, and can cause immediate, severe inflammation of the eyes, no se and throat, and significant injuries to the upper and lower respiratory tract. Formerly stockpiled as a chemical warfare agent, it has been widely used in the US as a soil fumigant, particularly fo r strawberry crops. It is not approved for use within the European Union. ChEBI CHEBI:39285
      A C-nitro compound that is nitromethane in which all three hydrogens are replaced by chlorines. It is a severe irritant, and can cause immediate, severe inflammation of the eyes, no; se and throat, an d significant injuries to the upper and lower respiratory tract. Formerly stockpiled as a chemical warfare agent, it has been widely used in the US as a soil fumigant, particularly for strawberry crop s. It is not approved for use within the European Union. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39285
      A C-nitro compound that is nitromethane in which all three hydrogens are replaced by chlorines. It is a severe irritant, and can cause immediate, severe inflammation of the eyes, nose and throat, and significant injuries to the upper and lower respiratory tract. Formerly stockpiled as a chemical warfare agent, it has been widely used in the US as a soil fumigant, particularly for strawberry crops. It is not approved for use within the European Union. ChEBI CHEBI:39285
  • 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, version: 14.00

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

Click to predict properties on the Chemicalize site


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