ChemSpider 2D Image | 3-Hydroxy-5-{[hydroxy(thiophosphonooxy)phosphoryl]oxy}-3-methylpentanoic acid | C6H14O9P2S

3-Hydroxy-5-{[hydroxy(thiophosphonooxy)phosphoryl]oxy}-3-methylpentanoic acid

  • Molecular FormulaC6H14O9P2S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5289312

More details:

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

3-Hydroxy-5-{[hydroxy(thiophosphonooxy)phosphoryl]oxy}-3-methylpentanoic acid [ACD/IUPAC Name]
3-Hydroxy-5-{[hydroxy(thiophosphonooxy)phosphoryl]oxy}-3-methylpentansäure [German] [ACD/IUPAC Name]
Acide 3-hydroxy-5-{[hydroxy(thiophosphonooxy)phosphoryl]oxy}-3-méthylpentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 5-[[[(dihydroxyphosphinothioyl)oxy]hydroxyphosphinyl]oxy]-3-hydroxy-3-methyl- [ACD/Index Name]
99795-34-3 [RN]
M-5-Tdp
Mevalonate-5-(2-thiodiphosphate)
Mevalonate-5-(2-thiopyrophosphate)
PENTANOIC ACID 5-((HYDROXY((HYDROXYMERCAPTOPHOSPHINYL)OXY)PHOSPHINYL) OXY)-3-HYDROXY-3-METHYL-
Pentanoic acid, 5-((hydroxy((hydroxymercaptophosphinyl)oxy)phosphinyl)oxy)-3-hydroxy-3-methyl-

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 8.76E-011 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):  3.77e+004
       log Kow used: -0.27 (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:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.58E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.331E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.27  (KowWin est)
  Log Kaw used:  -22.455  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4820
   Biowin2 (Non-Linear Model)     :   0.0645
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6353  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6122  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1451
   Biowin6 (MITI Non-Linear Model):   0.0181
 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):  1.17E-008 Pa (8.76E-011 mm Hg)
  Log Koa (Koawin est  ): 22.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  3.76E+009 
   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 =  85.1750 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.507 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    :  1228
      Log Koc:  3.089 

 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: -0.27 (estimated)

 Volatilization from Water:
    Henry LC:  8.58E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.229E+021  hours   (5.119E+019 days)
    Half-Life from Model Lake :  1.34E+022  hours   (5.585E+020 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       1.18e-013       3.01         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 977 hr

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