ChemSpider 2D Image | 2-C-methylerythritol 4-phosphate | C5H13O7P

2-C-methylerythritol 4-phosphate

  • Molecular FormulaC5H13O7P
  • Average mass216.126 Da
  • Monoisotopic mass216.039886 Da
  • ChemSpider ID391470

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,3S)-2,3,4-Trihydroxy-3-methylbutyl dihydrogen phosphate [ACD/IUPAC Name]
(2R,3S)-2,3,4-Trihydroxy-3-methylbutyldihydrogenphosphat [German] [ACD/IUPAC Name]
1,2,3,4-Butanetetrol, 2-methyl-, 4-(dihydrogen phosphate), (2S,3R)- [ACD/Index Name]
206440-72-4 [RN]
2-C-methyl-D-erythritol 4-(dihydrogen phosphate)
2-C-methyl-D-erythritol 4-phosphate
2-C-methylerythritol 4-phosphate
Dihydrogénophosphate de (2R,3S)-2,3,4-trihydroxy-3-méthylbutyle [French] [ACD/IUPAC Name]
(2R,3S)-2,3,4-trihydroxy-3-methylbutoxyphosphonic acid
[(2R,3S)-2,3,4-trihydroxy-3-methylbutoxy]phosphonic acid
More...

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

C11434 [DBID]
CHEBI:17764 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 530.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.7±6.0 kJ/mol
Flash Point: 274.8±32.9 °C
Index of Refraction: 1.553
Molar Refractivity: 41.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -2.82
ACD/LogD (pH 5.5): -6.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 137 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 90.0±3.0 dyne/cm
Molar Volume: 129.5±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) =  -2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-009  (Modified Grain method)
    Subcooled liquid VP: 5.06E-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):  1e+006
       log Kow used: -2.33 (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 :   3.69E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.839E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.33  (KowWin est)
  Log Kaw used:  -16.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7782
   Biowin2 (Non-Linear Model)     :   0.6111
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8294  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6414  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5076
   Biowin6 (MITI Non-Linear Model):   0.3710
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5739
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.75E-007 Pa (5.06E-009 mm Hg)
  Log Koa (Koawin est  ): 14.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.45 
       Octanol/air (Koa) model:  76 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.9263 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.862 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.16
      Log Koc:  1.950 

 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: -2.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.69E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.333E+015  hours   (9.719E+013 days)
    Half-Life from Model Lake : 2.545E+016  hours   (1.06E+015 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       1.49e-009       3.72         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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