ChemSpider 2D Image | 2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-enyl phosphate | C6H11O6PS

2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-enyl phosphate

  • Molecular FormulaC6H11O6PS
  • Average mass242.187 Da
  • Monoisotopic mass242.001389 Da
  • ChemSpider ID40

More details:






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

(1Z)-2-Hydroxy-5-(methylsulfanyl)-3-oxo-1-penten-1-yl dihydrogen phosphate [ACD/IUPAC Name]
(1Z)-2-Hydroxy-5-(methylsulfanyl)-3-oxo-1-penten-1-yldihydrogenphosphat [German] [ACD/IUPAC Name]
1-Penten-3-one, 2-hydroxy-5-(methylthio)-1-(phosphonooxy)-, (1Z)- [ACD/Index Name]
2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-enyl phosphate
Dihydrogénophosphate de (1Z)-2-hydroxy-5-(méthylsulfanyl)-3-oxo-1-pentén-1-yle [French] [ACD/IUPAC Name]
1-PENTEN-3-ONE, 2-HYDROXY-5-(METHYLTHIO)-1-(PHOSPHONOOXY)-
1-phosphoryloxyl-2-hydroxy-3-keto-5-methylthiopentene
2-Hydroxy-3-keto-5-methylthiopentenyl-1-phosphate
2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-en-1-yl dihydrogen phosphate
2-Hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 473.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 80.7±6.0 kJ/mol
Flash Point: 240.3±31.5 °C
Index of Refraction: 1.571
Molar Refractivity: 51.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.64
ACD/LogD (pH 5.5): -4.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 139 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 72.1±3.0 dyne/cm
Molar Volume: 155.1±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) =  -0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-010  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  8.611e+004
       log Kow used: -0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7081.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.992E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.61  (KowWin est)
  Log Kaw used:  -14.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7978
   Biowin2 (Non-Linear Model)     :   0.5584
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8015  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6056  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3760
   Biowin6 (MITI Non-Linear Model):   0.1517
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4758
 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):  1.41E-007 Pa (1.06E-009 mm Hg)
  Log Koa (Koawin est  ): 13.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.2 
       Octanol/air (Koa) model:  12.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.6647 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.160 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  204.2
      Log Koc:  2.310 

 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: -0.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.593E+012  hours   (3.164E+011 days)
    Half-Life from Model Lake : 8.283E+013  hours   (3.451E+012 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       2.3e-006        2.29         1000       
   Water     38.9            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr




                    

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