ChemSpider 2D Image | 2-Chloro-2-phosphonopropanoic acid | C3H6ClO5P

2-Chloro-2-phosphonopropanoic acid

  • Molecular FormulaC3H6ClO5P
  • Average mass188.503 Da
  • Monoisotopic mass187.964142 Da
  • ChemSpider ID446264

More details:

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

2-Chlor-2-phosphonopropansäure [German] [ACD/IUPAC Name]
2-Chloro-2-phosphonopropanoic acid [ACD/IUPAC Name]
Acide 2-chloro-2-phosphonopropanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 2-chloro-2-phosphono- [ACD/Index Name]

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

AIDS185517 [DBID]
AIDS-185517 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.8±0.1 g/cm3
Boiling Point: 418.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 73.7±6.0 kJ/mol
Flash Point: 206.8±31.5 °C
Index of Refraction: 1.537
Molar Refractivity: 32.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.43
ACD/LogD (pH 5.5): -6.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 105 Å2
Polarizability: 12.8±0.5 10-24cm3
Surface Tension: 83.7±3.0 dyne/cm
Molar Volume: 103.3±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) =  0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-007  (Modified Grain method)
    Subcooled liquid VP: 6.72E-007 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):  3.163e+004
       log Kow used: 0.70 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.294E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.70  (KowWin est)
  Log Kaw used:  -14.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4352
   Biowin2 (Non-Linear Model)     :   0.0691
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7619  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7073  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4016
   Biowin6 (MITI Non-Linear Model):   0.1190
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5944
 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):  8.96E-005 Pa (6.72E-007 mm Hg)
  Log Koa (Koawin est  ): 15.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0335 
       Octanol/air (Koa) model:  710 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.547 
       Mackay model           :  0.728 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9360 E-12 cm3/molecule-sec
      Half-Life =    11.427 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.638 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.3
      Log Koc:  1.155 

 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: 0.70 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.896E+013  hours   (7.9E+011 days)
    Half-Life from Model Lake : 2.068E+014  hours   (8.618E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.22e-009       274          1000       
   Water     36.6            360          1000       
   Soil      63.4            720          1000       
   Sediment  0.07            3.24e+003    0          
     Persistence Time: 595 hr

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