ChemSpider 2D Image | 7-Amino[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid | C6H5N5O2

7-Amino[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid

  • Molecular FormulaC6H5N5O2
  • Average mass179.136 Da
  • Monoisotopic mass179.044327 Da
  • ChemSpider ID21301443

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidine-6-carboxylic acid, 7-amino- [ACD/Index Name]
7-Amino[1,2,4]triazolo[1,5-a]pyrimidin-6-carbonsäure [German] [ACD/IUPAC Name]
7-Amino[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid [ACD/IUPAC Name]
Acide 7-amino[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylique [French] [ACD/IUPAC Name]
[89488-18-6] [RN]
7-amino-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
7-AMINO-[1,2,4]-TRIAZOLO-[1,5-A]PYRIMIDINE-6-CARBOXYLIC ACID
7-amino-8-hydro-1,2,4-triazolo[1,5-a]pyrimidine-6-carboxylic acid
89488-18-6 [RN]
AG-A-91353
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD11058063 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.922
Molar Refractivity: 41.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.44
ACD/LogD (pH 5.5): -4.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 106 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 113.2±7.0 dyne/cm
Molar Volume: 88.4±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) =  -0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.74E-007  (Modified Grain method)
    Subcooled liquid VP: 2.22E-005 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):  2.275e+005
       log Kow used: -0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6248e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.009E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.72  (KowWin est)
  Log Kaw used:  -14.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.235
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6054
   Biowin2 (Non-Linear Model)     :   0.7272
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7562  (weeks       )
   Biowin4 (Primary Survey Model) :   3.4887  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4149
   Biowin6 (MITI Non-Linear Model):   0.2338
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6330
 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):  0.00296 Pa (2.22E-005 mm Hg)
  Log Koa (Koawin est  ): 14.235
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00101 
       Octanol/air (Koa) model:  42.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0353 
       Mackay model           :  0.075 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5427 E-12 cm3/molecule-sec
      Half-Life =     3.019 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.230 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0552 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.96
      Log Koc:  1.203 

 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: -0.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.892E+013  hours   (1.205E+012 days)
    Half-Life from Model Lake : 3.154E+014  hours   (1.314E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.67e-010       72.5         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

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