ChemSpider 2D Image | 4-Methylumbelliferyl Phosphate | C10H9O6P

4-Methylumbelliferyl Phosphate

  • Molecular FormulaC10H9O6P
  • Average mass256.149 Da
  • Monoisotopic mass256.013672 Da
  • ChemSpider ID58627

More details:

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

[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]phosphonic acid
2H-1-Benzopyran-2-one, 4-methyl-7-(phosphonooxy)- [ACD/Index Name]
2H-1-Benzopyran-2-one,4-methyl-7-(phosphonooxy)-
4-Methyl-2-oxo-2H-chromen-7-yl dihydrogen phosphate [ACD/IUPAC Name]
4-Methyl-2-oxo-2H-chromen-7-yldihydrogenphosphat [German] [ACD/IUPAC Name]
4-methylumbelliferone phosphate
4-Methylumbelliferyl Phosphate
4-Methylumbelliferyl-phosphate
4-Methylumbelliferyl-phosphoric acid
Dihydrogénophosphate de 4-méthyl-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

05.04.3368 [DBID]
3368-04-05 [DBID]
336845 [DBID]
C005359 [DBID]
M3168_SIGMA [DBID]
M-5800 [DBID]
M-5801 [DBID]
M8883_SIGMA [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 511.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 263.1±32.9 °C
Index of Refraction: 1.615
Molar Refractivity: 56.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.39
ACD/LogD (pH 5.5): -3.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 103 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 68.9±3.0 dyne/cm
Molar Volume: 161.7±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) =  0.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-010  (Modified Grain method)
    Subcooled liquid VP: 5.07E-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):  2.166e+004
       log Kow used: 0.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41739 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.898E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.00  (KowWin est)
  Log Kaw used:  -11.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7998
   Biowin2 (Non-Linear Model)     :   0.9693
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7733  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7071  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3190
   Biowin6 (MITI Non-Linear Model):   0.0920
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6343
 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):  6.76E-008 Pa (5.07E-010 mm Hg)
  Log Koa (Koawin est  ): 11.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44.4 
       Octanol/air (Koa) model:  0.0594 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.826 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.9500 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.645 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.075000 E-17 cm3/molecule-sec
      Half-Life =     0.189 Days (at 7E11 mol/cm3)
      Half-Life =      4.527 Hrs
   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    :  762
      Log Koc:  2.882 

 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: 0.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.278E+009  hours   (3.866E+008 days)
    Half-Life from Model Lake : 1.012E+011  hours   (4.217E+009 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       0.00391         1            1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0715          3.24e+003    0          
     Persistence Time: 572 hr

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