ChemSpider 2D Image | isoxanthopterin | C6H5N5O2

isoxanthopterin

  • Molecular FormulaC6H5N5O2
  • Average mass179.136 Da
  • Monoisotopic mass179.044327 Da
  • ChemSpider ID10277

More details:

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

208-469-5 [EINECS]
2-amino-1,8-dihydropteridine-4,7-dione
2-amino-3H,8H-pteridine-4,7-dione
2-Amino-4,7(1H,8H)-pteridindion [German] [ACD/IUPAC Name]
2-Amino-4,7(1H,8H)-pteridinedione [ACD/IUPAC Name]
2-Amino-4,7(1H,8H)-ptéridinedione [French] [ACD/IUPAC Name]
2-Amino-4,7-dihydroxy-1,3,5,8-tetraazanaphthalene
2-Amino-4,7-dihydroxypteridine
2-Aminopteridine-4,7(1H,8H)-dione
2-Aminopteridine-4,7(3H,8H)-dione
More...

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

181594 [DBID]
C03975 [DBID]
CHEBI:16713 [DBID]
DivK1c_006404 [DBID]
EU-0100712 [DBID]
I7388_SIGMA [DBID]
KBio1_001348 [DBID]
KBio2_000728 [DBID]
KBio2_003296 [DBID]
KBio2_005864 [DBID]
More...

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

Density: 2.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.992
Molar Refractivity: 40.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -3.76
ACD/LogD (pH 5.5): -2.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 109 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 122.7±7.0 dyne/cm
Molar Volume: 82.3±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) =  -2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-010  (Modified Grain method)
    Subcooled liquid VP: 1.31E-008 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):  7.736e+005
       log Kow used: -2.87 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  5.00
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.443E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8724
   Biowin2 (Non-Linear Model)     :   0.9592
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7491  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7947  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3183
   Biowin6 (MITI Non-Linear Model):   0.1313
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3077
 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):  1.75E-006 Pa (1.31E-008 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.2710 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.293 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  392.1
      Log Koc:  2.593 

 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: -2.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-017 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.276E+013  hours   (9.483E+011 days)
    Half-Life from Model Lake : 2.483E+014  hours   (1.035E+013 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       4.74e-008       2.54         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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