ChemSpider 2D Image | Methylphosphonic dichloride | CH3Cl2OP

Methylphosphonic dichloride

  • Molecular FormulaCH3Cl2OP
  • Average mass132.914 Da
  • Monoisotopic mass131.929855 Da
  • ChemSpider ID12150

More details:






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

Methylphosphonic dichloride [ACD/IUPAC Name]
676-97-1 [RN]
Dichlorure méthylphosphonique [French] [ACD/IUPAC Name]
Methanephosphonyl chloride
Methyl phosphonic dichloride
Methylphosphondichlorid [German] [ACD/IUPAC Name]
Methylphosphonicdichlorid
Methylphosphonyl dichloride
Phosphonic dichloride, P-methyl- [ACD/Index Name]
211-634-4 [EINECS]
More...

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

228052_ALDRICH [DBID]
64262_FLUKA [DBID]
BRN 1071305 [DBID]
CCRIS 4693 [DBID]
HSDB 6329 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless Liquid Novochemy [NC-44058]
    • Safety:

      14-26-34 Alfa Aesar A14790
      20/21/22 Novochemy [NC-44058]
      20/21/36/37/39 Novochemy [NC-44058]
      26-28-36/37/39-45 Alfa Aesar A14790
      6.1 Alfa Aesar A14790
      Danger Alfa Aesar A14790
      Danger Biosynth Q-102845
      DANGER: CORROSIVE, POISON, burns skin and eyes Alfa Aesar A14790
      DANGER: CORROSIVE, POISON, irritates skin and eyes Alfa Aesar A14790
      GHS05; GHS06 Biosynth Q-102845
      GHS07; GHS09 Novochemy [NC-44058]
      H314; H330 Biosynth Q-102845
      H330-H314-EUH014 Alfa Aesar A14790
      H332; H403 Novochemy [NC-44058]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-44058]
      P260; P280; P284; P305+P351+P338; P310 Biosynth Q-102845
      P260-P303+P361+P353-P304+P340-P305+P351+P338-P320-P405-P501a Alfa Aesar A14790
      Warning Novochemy [NC-44058]
      Xn Novochemy [NC-44058]
  • Gas Chromatography
    • Retention Index (Kovats):

      802 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Capillary; Start T: 80 C; CAS no: 676971; Active phase: Methyl Silicone; Carrier gas: H2; Phase thickness: 2.65 um; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G.; Hack, W.; Wolf, J., Optimal Selection of Gas Chromatographic Columns for the Analytical Control of Chemical Warfare Agents by Application of Information Theory to Retention Data, Anal. Chem., 65(20), 1993, 2903-2906.) NIST Spectra nist ri
      805 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Capillary; Start T: 100 C; CAS no: 676971; Active phase: Methyl Silicone; Carrier gas: H2; Phase thickness: 2.65 um; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G.; Hack, W.; Wolf, J., Optimal Selection of Gas Chromatographic Columns for the Analytical Control of Chemical Warfare Agents by Application of Information Theory to Retention Data, Anal. Chem., 65(20), 1993, 2903-2906.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 163.0±0.0 °C at 760 mmHg
Vapour Pressure: 2.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.3±3.0 kJ/mol
Flash Point: 44.1±18.7 °C
Index of Refraction: 1.420
Molar Refractivity: 23.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.25
ACD/LogD (pH 5.5): 0.58
ACD/BCF (pH 5.5): 1.62
ACD/KOC (pH 5.5): 49.14
ACD/LogD (pH 7.4): 0.58
ACD/BCF (pH 7.4): 1.62
ACD/KOC (pH 7.4): 49.14
Polar Surface Area: 27 Å2
Polarizability: 9.2±0.5 10-24cm3
Surface Tension: 33.3±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) =  -0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  127.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -58.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61  (Modified Grain method)
    MP  (exp database):  35-37 deg C
    BP  (exp database):  163 deg C
    Subcooled liquid VP: 1.98 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):  1.15e+005
       log Kow used: -0.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   1.37E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.448E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.13  (KowWin est)
  Log Kaw used:  -3.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6843
   Biowin2 (Non-Linear Model)     :   0.7542
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9054  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6560  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3171
   Biowin6 (MITI Non-Linear Model):   0.2155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7565
 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):  264 Pa (1.98 mm Hg)
  Log Koa (Koawin est  ): 3.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E-008 
       Octanol/air (Koa) model:  3.25E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.1E-007 
       Mackay model           :  9.09E-007 
       Octanol/air (Koa) model:  2.6E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1360 E-12 cm3/molecule-sec
      Half-Life =    78.647 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.6E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      50.45  hours   (2.102 days)
    Half-Life from Model Lake :        647  hours   (26.96 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.4            1.89e+003    1000       
   Water     44.3            360          1000       
   Soil      45.2            720          1000       
   Sediment  0.0816          3.24e+003    0          
     Persistence Time: 356 hr




                    

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