ChemSpider 2D Image | 5-Amino-1-(5-O-phosphonopentofuranosyl)-1H-imidazole-4-carboxylate | C9H13N3O9P

5-Amino-1-(5-O-phosphonopentofuranosyl)-1H-imidazole-4-carboxylate

  • Molecular FormulaC9H13N3O9P
  • Average mass338.189 Da
  • Monoisotopic mass338.039490 Da
  • ChemSpider ID570854

  • Charge - Charge

More details:

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

1H-Imidazole-4-carboxylic acid, 5-amino-1-(5-O-phosphonopentofuranosyl)-, ion(1-) [ACD/Index Name]
5-Amino-1-(5-O-phosphonopentofuranosyl)-1H-imidazol-4-carboxylat [German] [ACD/IUPAC Name]
5-Amino-1-(5-O-phosphonopentofuranosyl)-1H-imidazole-4-carboxylate [ACD/IUPAC Name]
5-Amino-1-(5-O-phosphonopentofuranosyl)-1H-imidazole-4-carboxylate [French] [ACD/IUPAC Name]
5-Amino-1-{3,4-dihydroxy-5-[(phosphonooxy)methyl]tetrahydro-2-furanyl}-1H-imidazol-4-carboxylat
5-Amino-1-{3,4-dihydroxy-5-[(phosphonooxy)methyl]tetrahydro-2-furanyl}-1H-imidazole-4-carboxylate
5-Amino-1-{3,4-dihydroxy-5-[(phosphonooxy)méthyl]tétrahydro-2-furanyl}-1H-imidazole-4-carboxylate
CPD0-181
N5-CAIR
N5-carboxyaminoimidazole ribonucleotide

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

Density:
Boiling Point: 865.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.8±3.0 kJ/mol
Flash Point: 477.5±37.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -0.87
ACD/LogD (pH 5.5): -5.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 210 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.93

 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):  3.182e+005
       log Kow used: -1.93 (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:
       Aromatic Amines-acid
       Imidazoles-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-032  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.889E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.93  (KowWin est)
  Log Kaw used:  -29.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4993
   Biowin2 (Non-Linear Model)     :   0.0768
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7138  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5069  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3535
   Biowin6 (MITI Non-Linear Model):   0.0161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9205
 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  ): 27.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  1.85E+015 
   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 =  80.3923 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.597 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: -1.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.823E+028  hours   (1.176E+027 days)
    Half-Life from Model Lake : 3.079E+029  hours   (1.283E+028 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       5.3e-021        3.19         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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