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ChemSpider 2D Image | Acetyl dihydrogen phosphate | C2H5O5P

Acetyl dihydrogen phosphate

  • Molecular FormulaC2H5O5P
  • Average mass140.032 Da
  • Monoisotopic mass139.987457 Da
  • ChemSpider ID181

More details:






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

Acetyl dihydrogen phosphate [ACD/IUPAC Name]
590-54-5 [RN]
Acetyldihydrogenphosphat [German] [ACD/IUPAC Name]
Acetyldihydrogen-phosphat [German]
acetylphosphate
Dihydrogénophosphate d'acétyle [French] [ACD/IUPAC Name]
ethanol, 1-oxo-, dihydrogen phosphate
Ethanone, 1-(phosphonooxy)- [ACD/Index Name]
Acetylphosphic acid
(acetyloxy)phosphonic acid
More...

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

1764251 [Beilstein] [DBID]
bmse000261 [DBID]
C00227 [DBID]
c0049 [DBID]
CHEBI:15350 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 309.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 60.5±6.0 kJ/mol
Flash Point: 141.0±23.2 °C
Index of Refraction: 1.459
Molar Refractivity: 23.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.95
ACD/LogD (pH 5.5): -5.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 94 Å2
Polarizability: 9.1±0.5 10-24cm3
Surface Tension: 68.3±3.0 dyne/cm
Molar Volume: 84.2±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) =  -1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-005  (Modified Grain method)
    Subcooled liquid VP: 6.94E-005 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: -1.66 (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 :   4.95E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.646E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.66  (KowWin est)
  Log Kaw used:  -10.694  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6809
   Biowin2 (Non-Linear Model)     :   0.7350
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8897  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6457  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2960
   Biowin6 (MITI Non-Linear Model):   0.1828
 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):  0.00925 Pa (6.94E-005 mm Hg)
  Log Koa (Koawin est  ): 9.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000324 
       Octanol/air (Koa) model:  0.000265 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0116 
       Mackay model           :  0.0253 
       Octanol/air (Koa) model:  0.0208 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3222 E-12 cm3/molecule-sec
      Half-Life =    33.201 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0184 (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]:
  Total Kb for pH > 8 at 25 deg C :  5.485E+004  L/mol-sec
  Kb Half-Life at pH 8:      12.636  seconds
  Kb Half-Life at pH 7:       2.106  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.95E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.4E+009  hours   (5.832E+007 days)
    Half-Life from Model Lake : 1.527E+010  hours   (6.362E+008 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       1.18e-005       797          1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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