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ChemSpider 2D Image | 2-Methyl-2-propanyl dihydrogen phosphate | C4H11O4P

2-Methyl-2-propanyl dihydrogen phosphate

  • Molecular FormulaC4H11O4P
  • Average mass154.102 Da
  • Monoisotopic mass154.039490 Da
  • ChemSpider ID133091

More details:






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

2-Methyl-2-propanyl dihydrogen phosphate [ACD/IUPAC Name]
2-Methyl-2-propanyldihydrogenphosphat [German] [ACD/IUPAC Name]
Dihydrogénophosphate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Phosphoric acid, mono(1,1-dimethylethyl) ester [ACD/Index Name]
2382-75-4 [RN]
tert-butyl phosphonate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 254.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 54.1±6.0 kJ/mol
Flash Point: 107.6±22.6 °C
Index of Refraction: 1.449
Molar Refractivity: 32.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.36
ACD/LogD (pH 5.5): -3.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 77 Å2
Polarizability: 12.8±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 120.1±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) =  0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.96E-005  (Modified Grain method)
    Subcooled liquid VP: 8.58E-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):  2.033e+004
       log Kow used: 0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3191e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.69E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.947E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.65  (KowWin est)
  Log Kaw used:  -9.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4903
   Biowin2 (Non-Linear Model)     :   0.2885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6465  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4720  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3225
   Biowin6 (MITI Non-Linear Model):   0.1876
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2631
 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):  0.0114 Pa (8.58E-005 mm Hg)
  Log Koa (Koawin est  ): 10.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000262 
       Octanol/air (Koa) model:  0.00471 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00938 
       Mackay model           :  0.0205 
       Octanol/air (Koa) model:  0.274 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7818 E-12 cm3/molecule-sec
      Half-Life =    13.681 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.015 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.883
      Log Koc:  0.897 

 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: 0.65 (estimated)

 Volatilization from Water:
    Henry LC:  5.69E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.277E+008  hours   (5.322E+006 days)
    Half-Life from Model Lake : 1.393E+009  hours   (5.806E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       7.75e-005       328          1000       
   Water     43.6            900          1000       
   Soil      56.3            1.8e+003     1000       
   Sediment  0.0874          8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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