ChemSpider 2D Image | 3-Hydroxy-3-methylbutyl trihydrogen diphosphate | C5H14O8P2

3-Hydroxy-3-methylbutyl trihydrogen diphosphate

  • Molecular FormulaC5H14O8P2
  • Average mass264.107 Da
  • Monoisotopic mass264.016388 Da
  • ChemSpider ID4451325

More details:

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

3-Hydroxy-3-methylbutyl trihydrogen diphosphate [ACD/IUPAC Name]
3-Hydroxy-3-methylbutyltrihydrogendiphosphat [German] [ACD/IUPAC Name]
Diphosphoric acid, mono(3-hydroxy-3-methylbutyl) ester [ACD/Index Name]
Trihydrogénodiphosphate de 3-hydroxy-3-méthylbutyle [French] [ACD/IUPAC Name]
102186-02-7 [RN]
SBH

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

Density: 1.6±0.1 g/cm3
Boiling Point: 487.1±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 86.7±6.0 kJ/mol
Flash Point: 248.4±29.3 °C
Index of Refraction: 1.511
Molar Refractivity: 48.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -2.55
ACD/LogD (pH 5.5): -7.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 153 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 74.6±3.0 dyne/cm
Molar Volume: 162.2±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) =  -1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.25E-011  (Modified Grain method)
    Subcooled liquid VP: 2.97E-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):  8.134e+005
       log Kow used: -1.29 (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 :   2.49E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.097E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.29  (KowWin est)
  Log Kaw used:  -19.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4379
   Biowin2 (Non-Linear Model)     :   0.0784
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4034  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3133  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0937
   Biowin6 (MITI Non-Linear Model):   0.0218
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3947
 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):  3.96E-008 Pa (2.97E-010 mm Hg)
  Log Koa (Koawin est  ): 18.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  75.8 
       Octanol/air (Koa) model:  1.24E+006 
   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 =  29.5099 E-12 cm3/molecule-sec
      Half-Life =     0.362 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.349 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    :  216.8
      Log Koc:  2.336 

 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: -1.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.821E+018  hours   (1.592E+017 days)
    Half-Life from Model Lake : 4.169E+019  hours   (1.737E+018 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       1.02e-011       8.7          1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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