ChemSpider 2D Image | Neopterin | C9H11N5O4

Neopterin

  • Molecular FormulaC9H11N5O4
  • Average mass253.215 Da
  • Monoisotopic mass253.081100 Da
  • ChemSpider ID4300

More details:

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

1-(2-Amino-4-hydroxy-6-pteridinyl)-1,2,3-propanetriol
2009-64-5 [RN]
217-924-7 [EINECS]
218-903-5 [EINECS]
2277-42-1 [RN]
2-Amino-4-hydroxy-6-(1,2,3-trihydroxypropyl)pteridine
2-Amino-6-(1,2,3-trihydroxypropyl)-4(1H)-pteridinon
2-Amino-6-(1,2,3-trihydroxypropyl)-4(1H)-pteridinon [German] [ACD/IUPAC Name]
2-Amino-6-(1,2,3-trihydroxypropyl)-4(1H)-pteridinone [ACD/IUPAC Name]
2-Amino-6-(1,2,3-trihydroxypropyl)-4(1H)-ptéridinone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC614990 [DBID]
  • Miscellaneous

    • Toxicity:

      Organic Compound; Food Toxin; Metabolite; Uremic Toxin; Natural Compound Toxin, Toxin-Target Database T3D4162

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

Density: 2.0±0.1 g/cm3
Boiling Point: 697.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.3±3.0 kJ/mol
Flash Point: 375.7±34.3 °C
Index of Refraction: 1.860
Molar Refractivity: 56.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -4.43
ACD/LogD (pH 5.5): -3.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 154 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 105.1±7.0 dyne/cm
Molar Volume: 125.3±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) =  -3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03E-016  (Modified Grain method)
    Subcooled liquid VP: 7.62E-014 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: -3.90 (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
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.010E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.90  (KowWin est)
  Log Kaw used:  -22.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8694
   Biowin2 (Non-Linear Model)     :   0.7025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9845  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7624  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2817
   Biowin6 (MITI Non-Linear Model):   0.0923
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7544
 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):  1.02E-011 Pa (7.62E-014 mm Hg)
  Log Koa (Koawin est  ): 18.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.95E+005 
       Octanol/air (Koa) model:  3.9E+005 
   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 =  44.4420 E-12 cm3/molecule-sec
      Half-Life =     0.241 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.888 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: -3.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.802E+020  hours   (2.001E+019 days)
    Half-Life from Model Lake : 5.239E+021  hours   (2.183E+020 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       8.8e-010        5.78         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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