ChemSpider 2D Image | Phosphomevalonic acid | C6H13O7P

Phosphomevalonic acid

  • Molecular FormulaC6H13O7P
  • Average mass228.137 Da
  • Monoisotopic mass228.039886 Da
  • ChemSpider ID463

More details:






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

3-Hydroxy-3-methyl-5-(phosphonooxy)pentanoic acid [ACD/IUPAC Name]
3-Hydroxy-3-methyl-5-(phosphonooxy)pentansäure [German] [ACD/IUPAC Name]
3-hydroxy-3-methyl-5-phosphonooxypentanoic acid
5-phosphomevalonic acid
Acide 3-hydroxy-3-méthyl-5-(phosphonooxy)pentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 3-hydroxy-3-methyl-5-(phosphonooxy)- [ACD/Index Name]
Phosphomevalonic acid [Wiki]
1189-94-2 [RN]
3-HYDROXY-3-METHYL-5-PHOSPHONOOXY-PENTANOIC ACID
5-phosphomevalonate
More...

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

CPD-499 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 521.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.4±6.0 kJ/mol
Flash Point: 268.9±32.9 °C
Index of Refraction: 1.526
Molar Refractivity: 44.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -2.30
ACD/LogD (pH 5.5): -6.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 134 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 76.6±3.0 dyne/cm
Molar Volume: 145.3±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) =  -1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.36E-010  (Modified Grain method)
    Subcooled liquid VP: 3.18E-009 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: -1.07 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.510E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.07  (KowWin est)
  Log Kaw used:  -19.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.007
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5277
   Biowin2 (Non-Linear Model)     :   0.2123
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8475  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7507  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4309
   Biowin6 (MITI Non-Linear Model):   0.2281
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6870
 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):  4.24E-007 Pa (3.18E-009 mm Hg)
  Log Koa (Koawin est  ): 18.007
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.08 
       Octanol/air (Koa) model:  2.49E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.0350 E-12 cm3/molecule-sec
      Half-Life =     0.334 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.007 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  151.9
      Log Koc:  2.182 

 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: -1.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.314E+017  hours   (1.797E+016 days)
    Half-Life from Model Lake : 4.706E+018  hours   (1.961E+017 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       1.31e-011       8.01         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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