ChemSpider 2D Image | 3-Deoxy-D-arabino-heptulosonic acid 7-phosphate | C7H13O10P

3-Deoxy-D-arabino-heptulosonic acid 7-phosphate

  • Molecular FormulaC7H13O10P
  • Average mass288.146 Da
  • Monoisotopic mass288.024628 Da
  • ChemSpider ID141160
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(4R,5S,6R)-4,5,6-Trihydroxy-2-oxo-7-(phosphonooxy)heptanoic acid [ACD/IUPAC Name]
(4R,5S,6R)-4,5,6-Trihydroxy-2-oxo-7-(phosphonooxy)heptansäure [German] [ACD/IUPAC Name]
2627-73-8 [RN]
3-Deoxy-D-arabino-heptulosonic acid 7-phosphate [Wiki]
7-phospho-2-dehydro-3-deoxy-D-arabino-heptonic acid
Acide (4R,5S,6R)-4,5,6-trihydroxy-2-oxo-7-(phosphonooxy)heptanoïque [French] [ACD/IUPAC Name]
DAHP
D-arabino-2-Heptulosonic acid, 3-deoxy-, 7-(dihydrogen phosphate) [ACD/Index Name]
2-Dahp
2-Dehydro-3-deoxy-D-arabino-heptonate 7-phosphate
More...

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

C04691 [DBID]
CHEBI:18150 [DBID]
  • Miscellaneous
    • Chemical Class:

      A ketoaldonic acid phosphate consisting of 2-dehydro-3-deoxy-<stereo>D</stereo>-<stereo>arabino</stereo>-heptonic acid having a phospho group at the 7-position. ChEBI CHEBI:18150

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

Density: 1.9±0.1 g/cm3
Boiling Point: 674.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.4±6.0 kJ/mol
Flash Point: 361.8±34.3 °C
Index of Refraction: 1.589
Molar Refractivity: 52.2±0.3 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -3.67
ACD/LogD (pH 5.5): -8.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 192 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 112.8±3.0 dyne/cm
Molar Volume: 155.0±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) =  -4.44

 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):  1e+006
       log Kow used: -4.44 (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 :   1.09E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.810E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.44  (KowWin est)
  Log Kaw used:  -24.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1592
   Biowin2 (Non-Linear Model)     :   0.9485
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4069  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2059  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4663
   Biowin6 (MITI Non-Linear Model):   0.2523
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9756
 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  ): 19.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  2E+007 
   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 =  78.7492 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.630 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    :  1591
      Log Koc:  3.202 

 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: -4.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.118E+022  hours   (3.799E+021 days)
    Half-Life from Model Lake : 9.947E+023  hours   (4.145E+022 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       3.8e-015        3.26         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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