ChemSpider 2D Image | MFCD00010594 | C7H5N5O3

MFCD00010594

  • Molecular FormulaC7H5N5O3
  • Average mass207.146 Da
  • Monoisotopic mass207.039246 Da
  • ChemSpider ID63542

More details:

Featured data source
Natural Product Updates

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

1501-50-4 [RN]
213-435-8 [EINECS]
2-AMINO-4-HYDROXYPTERIDINE-6-CARBOXYLIC ACID
2-Amino-4-hydroxypteridine-6-carboxylicacid
2-Amino-4-oxo-1,4-dihydro-6-pteridincarbonsäure [German] [ACD/IUPAC Name]
2-Amino-4-oxo-1,4-dihydro-6-pteridinecarboxylic acid [ACD/IUPAC Name]
2-Amino-4-oxo-1,4-dihydropteridine-6-carboxylic acid
2-amino-4-oxo-3,4-dihydropteridine-6-carboxylic acid
6-pteridinecarboxylic acid, 2-amino-1,4-dihydro-4-oxo-
6-Pteridinecarboxylic acid, 2-amino-4-hydroxy- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

227689 [DBID]
82553_FLUKA [DBID]
DivK1c_006891 [DBID]
KBio1_001835 [DBID]
KBio2_000722 [DBID]
KBio2_003290 [DBID]
KBio2_005858 [DBID]
KBio3_002546 [DBID]
KBioGR_002066 [DBID]
KBioSS_000722 [DBID]
More...

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

Density: 1.9±0.1 g/cm3
Boiling Point: 624.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.2±3.0 kJ/mol
Flash Point: 331.6±34.3 °C
Index of Refraction: 1.862
Molar Refractivity: 49.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.00
ACD/LogD (pH 5.5): -3.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 135 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 160.9±3.0 dyne/cm
Molar Volume: 109.7±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) =  -2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-010  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  1e+006
       log Kow used: -2.01 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.489E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.01  (KowWin est)
  Log Kaw used:  -19.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.766
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5920
   Biowin2 (Non-Linear Model)     :   0.6417
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6943  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4482  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3234
   Biowin6 (MITI Non-Linear Model):   0.1076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7284
 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):  1.93E-006 Pa (1.45E-008 mm Hg)
  Log Koa (Koawin est  ): 17.766
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55 
       Octanol/air (Koa) model:  1.43E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5633 E-12 cm3/molecule-sec
      Half-Life =     0.496 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.952 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (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: -2.01 (estimated)

 Volatilization from Water:
    Henry LC:  4.1E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.055E+018  hours   (8.564E+016 days)
    Half-Life from Model Lake : 2.242E+019  hours   (9.342E+017 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       5.08e-013       11.9         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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