ChemSpider 2D Image | Dimethyl acid pyrophosphate | C2H8O7P2

Dimethyl acid pyrophosphate

  • Molecular FormulaC2H8O7P2
  • Average mass206.028 Da
  • Monoisotopic mass205.974518 Da
  • ChemSpider ID87572

More details:






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

247-871-5 [EINECS]
26644-00-8 [RN]
Dihydrogénodiphosphate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl acid pyrophosphate
Dimethyl dihydrogen diphosphate [ACD/IUPAC Name]
dimethyl dihydrogen diphosphate|DIMETHYL ACID PYROPHOSPHATE
Dimethyldihydrogendiphosphat [German] [ACD/IUPAC Name]
MFCD00048024 [MDL number]
P,P′-Dimethyl (diphosphate)
[hydroxy(methoxy)phosphoryl] methyl hydrogen phosphate
More...

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

1R9ZEZ483S [DBID]
AI3-15042 [DBID]
Cycate 296.9 [DBID]
NSC 96609 [DBID]
NSC96609 [DBID]
UNII:1R9ZEZ483S [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 313.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 61.0±6.0 kJ/mol
Flash Point: 143.4±23.2 °C
Index of Refraction: 1.451
Molar Refractivity: 33.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -2.26
ACD/LogD (pH 5.5): -6.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 122 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 62.4±3.0 dyne/cm
Molar Volume: 123.9±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) =  -1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-007  (Modified Grain method)
    Subcooled liquid VP: 8.16E-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):  9.98e+005
       log Kow used: -1.63 (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 :   7.03E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.541E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.63  (KowWin est)
  Log Kaw used:  -13.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.912
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6495
   Biowin2 (Non-Linear Model)     :   0.5208
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7439  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5505  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1000
   Biowin6 (MITI Non-Linear Model):   0.0328
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 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):  0.000109 Pa (8.16E-007 mm Hg)
  Log Koa (Koawin est  ): 11.912
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0276 
       Octanol/air (Koa) model:  0.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.499 
       Mackay model           :  0.688 
       Octanol/air (Koa) model:  0.941 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.8560 E-12 cm3/molecule-sec
      Half-Life =     1.827 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.918 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.594 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.11
      Log Koc:  1.493 

 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: -1.63 (estimated)

 Volatilization from Water:
    Henry LC:  7.03E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.195E+012  hours   (4.981E+010 days)
    Half-Life from Model Lake : 1.304E+013  hours   (5.434E+011 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       2.03e-008       43.8         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

Click to predict properties on the Chemicalize site






Advertisement