ChemSpider 2D Image | 7-Amino-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid | C8H8N4O2

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

  • Molecular FormulaC8H8N4O2
  • Average mass192.175 Da
  • Monoisotopic mass192.064728 Da
  • ChemSpider ID1231663

More details:

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

2627-59-0 [RN]
7-Amino-2-methylpyrazolo[1,5-a]pyrimidin-6-carbonsäure [German] [ACD/IUPAC Name]
7-Amino-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid [ACD/IUPAC Name]
Acide 7-amino-2-méthylpyrazolo[1,5-a]pyrimidine-6-carboxylique [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-6-carboxylic acid, 7-amino-2-methyl- [ACD/Index Name]
[2627-59-0] [RN]
7-[(2S,3S,4R,5R)-3,4-Dihydroxy-5-(hydroxymethyl)-2-pyrrolidinyl]-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one [ACD/IUPAC Name]
7-Amino-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-6-carboxylicacid;7-Amino-2-methylpyrazolo[1,5-a]pyrimidin-6-carboxylicacid
7-amino-2-methyl-8-hydropyrazolo[1,5-a]pyrimidine-6-carboxylic acid
7-Amino-2-methyl-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07750102 [DBID]
MFCD03011802 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.770
    Molar Refractivity: 47.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.01
    ACD/LogD (pH 5.5): -2.35
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.71
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 94 Å2
    Polarizability: 19.0±0.5 10-24cm3
    Surface Tension: 74.8±7.0 dyne/cm
    Molar Volume: 115.0±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) =  0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.42E-007  (Modified Grain method)
    Subcooled liquid VP: 1.58E-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):  1.333e+004
       log Kow used: 0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7138.4 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 :   7.22E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.218E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.65  (KowWin est)
  Log Kaw used:  -14.530  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.180
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6538
   Biowin2 (Non-Linear Model)     :   0.7977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6526  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4013  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4176
   Biowin6 (MITI Non-Linear Model):   0.2216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2612
 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):  0.00211 Pa (1.58E-005 mm Hg)
  Log Koa (Koawin est  ): 15.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00142 
       Octanol/air (Koa) model:  372 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0489 
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.3186 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.657 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0756 (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: 0.65 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.124E+013  hours   (4.684E+011 days)
    Half-Life from Model Lake : 1.226E+014  hours   (5.11E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.04e-009       1.31         1000       
   Water     43.6            900          1000       
   Soil      56.3            1.8e+003     1000       
   Sediment  0.0874          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

    Click to predict properties on the Chemicalize site


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