ChemSpider 2D Image | 1-Phosphohistidine | C6H10N3O5P

1-Phosphohistidine

  • Molecular FormulaC6H10N3O5P
  • Average mass235.135 Da
  • Monoisotopic mass235.035812 Da
  • ChemSpider ID19980564

More details:






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

1-Phosphohistidine
3-Phosphonohistidin [German] [ACD/IUPAC Name]
3-Phosphonohistidine [ACD/IUPAC Name]
3-Phosphonohistidine [French] [ACD/IUPAC Name]
Histidine, 3-phosphono- [ACD/Index Name]
2-AMINO-3-(3-PHOSPHONOIMIDAZOL-4-YL)PROPANOIC ACID

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

Density: 2.0±0.1 g/cm3
Boiling Point: 603.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.4±3.0 kJ/mol
Flash Point: 318.7±34.3 °C
Index of Refraction: 1.727
Molar Refractivity: 47.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -3.17
ACD/LogD (pH 5.5): -6.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 148 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 115.4±7.0 dyne/cm
Molar Volume: 119.9±7.0 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) =  -4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-013  (Modified Grain method)
    Subcooled liquid VP: 2.58E-010 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: -4.69 (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:
       Aliphatic Amines-acid
       Imidazoles-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.033E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.69  (KowWin est)
  Log Kaw used:  -20.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9168
   Biowin2 (Non-Linear Model)     :   0.8808
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9937  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8688  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1371
   Biowin6 (MITI Non-Linear Model):   0.0324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7216
 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):  3.44E-008 Pa (2.58E-010 mm Hg)
  Log Koa (Koawin est  ): 15.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.2 
       Octanol/air (Koa) model:  889 
   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 = 129.0471 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.995 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    :  10
      Log Koc:  1.000 

 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: -4.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.506E+018  hours   (2.711E+017 days)
    Half-Life from Model Lake : 7.097E+019  hours   (2.957E+018 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       2.61e-011       1.99         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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