ChemSpider 2D Image | Phosphonoacetate | C2H5O5P

Phosphonoacetate

  • Molecular FormulaC2H5O5P
  • Average mass140.032 Da
  • Monoisotopic mass139.987457 Da
  • ChemSpider ID531

More details:






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

224-558-1 [EINECS]
4408-78-0 [RN]
Acetic acid, 2-phosphono- [ACD/Index Name]
Acetic acid, phosphono-
Acide phosphonoacétique [French] [ACD/IUPAC Name]
MFCD00004311 [MDL number]
Phosphonoacetate [ACD/IUPAC Name]
Phosphonoacetic acid [ACD/IUPAC Name]
Phosphonoessigsäure [German] [ACD/IUPAC Name]
Carboxymethanephosphonate
More...

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

AJ3278000 [DBID]
N919E46723 [DBID]
284270_ALDRICH [DBID]
Abbott 38642 [DBID]
Abbott-38642 [DBID]
AIDS001236 [DBID]
AIDS-001236 [DBID]
AIDS001269 [DBID]
AIDS-001269 [DBID]
BRN 1764355 [DBID]
More...

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

Density: 1.9±0.1 g/cm3
Boiling Point: 490.2±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 82.9±6.0 kJ/mol
Flash Point: 250.2±29.3 °C
Index of Refraction: 1.518
Molar Refractivity: 22.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -2.38
ACD/LogD (pH 5.5): -6.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 105 Å2
Polarizability: 9.0±0.5 10-24cm3
Surface Tension: 101.5±3.0 dyne/cm
Molar Volume: 75.3±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) =  -0.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-007  (Modified Grain method)
    MP  (exp database):  143-146 deg C
    Subcooled liquid VP: 2.39E-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):  7.365e+005
       log Kow used: -0.64 (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 :   9.06E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.828E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.64  (KowWin est)
  Log Kaw used:  -14.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7536
   Biowin2 (Non-Linear Model)     :   0.8407
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2543  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0313  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5261
   Biowin6 (MITI Non-Linear Model):   0.5118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0488
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000319 Pa (2.39E-006 mm Hg)
  Log Koa (Koawin est  ): 13.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00941 
       Octanol/air (Koa) model:  15.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.254 
       Mackay model           :  0.43 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5005 E-12 cm3/molecule-sec
      Half-Life =     7.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    85.539 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.342 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.523
      Log Koc:  0.742 

 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: -0.64 (estimated)

 Volatilization from Water:
    Henry LC:  9.06E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.647E+012  hours   (3.186E+011 days)
    Half-Life from Model Lake : 8.342E+013  hours   (3.476E+012 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       8.19e-009       171          1000       
   Water     34.4            208          1000       
   Soil      65.6            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 388 hr




                    

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