ChemSpider 2D Image | Diethyl chlorophosphate | C4H10ClO3P

Diethyl chlorophosphate

  • Molecular FormulaC4H10ClO3P
  • Average mass172.547 Da
  • Monoisotopic mass172.005615 Da
  • ChemSpider ID12587

More details:






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

(EtO)2P(O)Cl [Formula]
212-396-4 [EINECS]
814-49-3 [RN]
Cl(EtO)2PO [Formula]
Diethyl chlorophosphate [Wiki]
Diethyl phosphorochloridate [ACD/IUPAC Name]
Diethylphosphorochloridat [German] [ACD/IUPAC Name]
Phosphorochloridate de diéthyle [French] [ACD/IUPAC Name]
Phosphorochloridic acid, diethyl ester [ACD/Index Name]
1-(chloro-ethoxyphosphoryl)oxyethane
More...

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

F1NZC04LRU [DBID]
32085_FLUKA [DBID]
AI3-18557 [DBID]
BRN 0471433 [DBID]
CCRIS 4693 [DBID]
D91632_ALDRICH [DBID]
HSDB 6408 [DBID]
NSC 43770 [DBID]
NSC43770 [DBID]
UNII:F1NZC04LRU [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless Liqiud Novochemy [NC-19846]
    • Safety:

      20/21/22 Novochemy [NC-19846]
      20/21/36/37/39 Novochemy [NC-19846]
      23-27/28 Alfa Aesar H33820
      6.1 Alfa Aesar H33820
      9-23-27/28-36/37/39-45-60 Alfa Aesar H33820
      Danger Alfa Aesar H33820
      GHS07; GHS09 Novochemy [NC-19846]
      H300-H310-H330 Alfa Aesar H33820
      H332; H403 Novochemy [NC-19846]
      P260-P301+P310-P304+P340-P320-P330-P361-P405-P501a Alfa Aesar H33820
      P309+P311; P211; P242 Novochemy [NC-19846]
      TBC SynQuest 6175-5-00
      Warning Novochemy [NC-19846]
      Xn Novochemy [NC-19846]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 217.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.5±3.0 kJ/mol
Flash Point: 61.1±0.0 °C
Index of Refraction: 1.415
Molar Refractivity: 35.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.21
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 4.72
ACD/KOC (pH 5.5): 105.70
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 4.72
ACD/KOC (pH 7.4): 105.70
Polar Surface Area: 45 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 142.8±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) =  0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  203.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  49.4  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  93.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.803e+004
       log Kow used: 0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.814e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.221E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (KowWin est)
  Log Kaw used:  -4.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6654
   Biowin2 (Non-Linear Model)     :   0.6361
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8179  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5988  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2985
   Biowin6 (MITI Non-Linear Model):   0.1740
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7289
 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):  6.31E+003 Pa (47.3 mm Hg)
  Log Koa (Koawin est  ): 4.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.76E-010 
       Octanol/air (Koa) model:  1.69E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.72E-008 
       Mackay model           :  3.81E-008 
       Octanol/air (Koa) model:  1.35E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.6286 E-12 cm3/molecule-sec
      Half-Life =     0.277 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.323 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.76E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.09
      Log Koc:  1.117 

 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: 0.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      531.7  hours   (22.16 days)
    Half-Life from Model Lake :       5911  hours   (246.3 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.905           6.65         1000       
   Water     46.2            360          1000       
   Soil      52.8            720          1000       
   Sediment  0.0878          3.24e+003    0          
     Persistence Time: 346 hr




                    

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