ChemSpider 2D Image | 3-(imidazol-4-yl)-2-oxopropyl dihydrogen phosphate | C6H9N2O5P

3-(imidazol-4-yl)-2-oxopropyl dihydrogen phosphate

  • Molecular FormulaC6H9N2O5P
  • Average mass220.120 Da
  • Monoisotopic mass220.024902 Da
  • ChemSpider ID770

More details:






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

2-Propanone, 1-(1H-imidazol-4-yl)-3-(phosphonooxy)- [ACD/Index Name]
3-(1H-Imidazol-4-yl)-2-oxopropyl dihydrogen phosphate [ACD/IUPAC Name]
3-(1H-Imidazol-4-yl)-2-oxopropyldihydrogenphosphat [German] [ACD/IUPAC Name]
3-(imidazol-4-yl)-2-oxopropyl dihydrogen phosphate
Dihydrogénophosphate de 3-(1H-imidazol-4-yl)-2-oxopropyle [French] [ACD/IUPAC Name]
[3-(1H-imidazol-4-yl)-2-oxopropoxy]phosphonic acid
[3-(1H-imidazol-5-yl)-2-oxopropoxy]phosphonic acid
1-(1H-imidazol-4-yl)-3-(phosphonooxy)-2-propanone
3-(1H-imidazol-4-yl)-2-oxopropoxyphosphonic acid
3-(imidazol-4-yl)-2-oxopropyl phosphate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C01267 [DBID]
CHEBI:16426 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 567.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 296.9±32.9 °C
Index of Refraction: 1.587
Molar Refractivity: 44.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -2.44
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): -6.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 122 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 88.5±3.0 dyne/cm
Molar Volume: 132.9±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) =  -2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-011  (Modified Grain method)
    Subcooled liquid VP: 2.58E-010 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: -2.01 (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:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.52E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.755E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.01  (KowWin est)
  Log Kaw used:  -16.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7043
   Biowin2 (Non-Linear Model)     :   0.5018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6154  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4394  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1852
   Biowin6 (MITI Non-Linear Model):   0.0794
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1575
 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):  3.44E-008 Pa (2.58E-010 mm Hg)
  Log Koa (Koawin est  ): 14.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.2 
       Octanol/air (Koa) model:  89.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.7953 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.225 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -2.01 (estimated)

 Volatilization from Water:
    Henry LC:  6.52E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.332E+015  hours   (5.551E+013 days)
    Half-Life from Model Lake : 1.453E+016  hours   (6.056E+014 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       3.07e-008       2.45         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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