ChemSpider 2D Image | (Chloroacetyl)phosphonic acid | C2H4ClO4P

(Chloroacetyl)phosphonic acid

  • Molecular FormulaC2H4ClO4P
  • Average mass158.477 Da
  • Monoisotopic mass157.953568 Da
  • ChemSpider ID116152

More details:






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

(Chloracetyl)phosphonsäure [German] [ACD/IUPAC Name]
(Chloroacetyl)phosphonic acid [ACD/IUPAC Name]
Acide (2-chloroacétyl)phosphonique [French] [ACD/IUPAC Name]
Phosphonic acid, (2-chloroacetyl)- [ACD/Index Name]
(2-CHLOROACETYL)PHOSPHONIC ACID
131711-04-1 [RN]
89699-33-2 [RN]
954-07-4 [RN]
chloroacetylphosphonate
Fosfonochlorin
More...

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

Density: 1.8±0.1 g/cm3
Boiling Point: 365.9±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 67.2±6.0 kJ/mol
Flash Point: 175.1±28.4 °C
Index of Refraction: 1.498
Molar Refractivity: 26.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -2.17
ACD/LogD (pH 5.5): -5.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 84 Å2
Polarizability: 10.4±0.5 10-24cm3
Surface Tension: 73.0±3.0 dyne/cm
Molar Volume: 89.2±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) =  -2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-006  (Modified Grain method)
    Subcooled liquid VP: 7.94E-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):  1e+006
       log Kow used: -2.00 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.39E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.255E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.00  (KowWin est)
  Log Kaw used:  -11.583  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5607
   Biowin2 (Non-Linear Model)     :   0.2508
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6758  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5185  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2912
   Biowin6 (MITI Non-Linear Model):   0.0946
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8474
 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):  0.00106 Pa (7.94E-006 mm Hg)
  Log Koa (Koawin est  ): 9.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00283 
       Octanol/air (Koa) model:  0.00094 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0929 
       Mackay model           :  0.185 
       Octanol/air (Koa) model:  0.0699 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5462 E-12 cm3/molecule-sec
      Half-Life =    19.583 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.979
      Log Koc:  0.777 

 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: -2.00 (estimated)

 Volatilization from Water:
    Henry LC:  6.39E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.153E+010  hours   (4.806E+008 days)
    Half-Life from Model Lake : 1.258E+011  hours   (5.243E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       9.93e-007       470          1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

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