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ChemSpider 2D Image | 4-aminopyrazolo(3,4-d)pyrimidine | C5H5N5

4-aminopyrazolo(3,4-d)pyrimidine

  • Molecular FormulaC5H5N5
  • Average mass135.127 Da
  • Monoisotopic mass135.054489 Da
  • ChemSpider ID67952

More details:






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

1H-Pyrazolo[3,4-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
1H-Pyrazolo[3,4-d]pyrimidin-4-amine [ACD/Index Name] [ACD/IUPAC Name]
1H-Pyrazolo[3,4-d]pyrimidin-4-amine [French] [ACD/Index Name] [ACD/IUPAC Name]
23771-52-0 [RN]
243-691-6 [EINECS]
245-872-5 [EINECS]
2H-pyrazolo[3,4-d]pyrimidin-4-amine
4-aminopyrazolo(3,4-d)pyrimidine
[20289-44-5]
1(H)-4-amine-pyrazolo[3,4-d]pyrimidine
More...

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

09337_FLUKA [DBID]
A77806_ALDRICH [DBID]
AB-323/25048512 [DBID]
AI3-52467 [DBID]
AIDS045554 [DBID]
AIDS-045554 [DBID]
BRN 0005824 [DBID]
NSC 1393 [DBID]
NSC1393 [DBID]
ZINC00163699 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 431.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 244.4±10.4 °C
Index of Refraction: 1.837
Molar Refractivity: 37.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.60
ACD/LogD (pH 5.5): -0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.92
ACD/LogD (pH 7.4): -0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.82
Polar Surface Area: 80 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 122.7±3.0 dyne/cm
Molar Volume: 83.8±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) =  -0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000141 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):  1.79e+004
       log Kow used: -0.73 (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:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.90E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.083E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.73  (KowWin est)
  Log Kaw used:  -11.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4495
   Biowin2 (Non-Linear Model)     :   0.3064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7656  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5444  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1689
   Biowin6 (MITI Non-Linear Model):   0.0862
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3674
 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):  0.0188 Pa (0.000141 mm Hg)
  Log Koa (Koawin est  ): 10.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00016 
       Octanol/air (Koa) model:  0.0162 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00573 
       Mackay model           :  0.0126 
       Octanol/air (Koa) model:  0.565 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00917 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.35
      Log Koc:  1.287 

 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: -0.73 (estimated)

 Volatilization from Water:
    Henry LC:  6.9E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.864E+009  hours   (4.11E+008 days)
    Half-Life from Model Lake : 1.076E+011  hours   (4.484E+009 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       1.64e-006       1.28         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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