Found 113 results

Search term: MF = 'C_{12}H_{15}N_{7}O_{3}'
ChemSpider 2D Image | 2-({5-[(4-Methoxy-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}methoxy)ethanol | C12H15N7O3

2-({5-[(4-Methoxy-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}methoxy)ethanol

  • Molecular FormulaC12H15N7O3
  • Average mass305.293 Da
  • Monoisotopic mass305.123627 Da
  • ChemSpider ID354212

More details:

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

2-({5-[(4-Methoxy-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}methoxy)ethanol [ACD/IUPAC Name]
2-({5-[(4-Methoxy-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}methoxy)ethanol [German] [ACD/IUPAC Name]
2-({5-[(4-Méthoxy-1H-pyrazolo[3,4-d]pyrimidin-1-yl)méthyl]-1H-1,2,3-triazol-1-yl}méthoxy)éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[[5-[(4-methoxy-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl]methoxy]- [ACD/Index Name]
1-{[(1-(2-hydroxyethoxy)methyl)-1,2, 3-triazol-5-yl]methyl}-4-methoxy-1H-pyrazolo[3,4-d]pyrimidine
1-{[(1-(2-hydroxyethoxy)methyl)-1,2,3-triazol-5-yl]methyl}-4-methoxy-1H-pyrazolo[3,4-d]pyrimidine

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

AIDS077957 [DBID]
AIDS-077957 [DBID]
NSC710508 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 581.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 305.2±32.9 °C
Index of Refraction: 1.718
Molar Refractivity: 76.8±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -0.88
ACD/LogD (pH 5.5): -0.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.79
ACD/LogD (pH 7.4): -0.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.80
Polar Surface Area: 113 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 66.7±7.0 dyne/cm
Molar Volume: 194.8±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) =  -1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-011  (Modified Grain method)
    Subcooled liquid VP: 1.02E-009 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):  6530
       log Kow used: -1.25 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.13E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.674E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.25  (KowWin est)
  Log Kaw used:  -16.601  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5455
   Biowin2 (Non-Linear Model)     :   0.1994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6177  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6041  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2793
   Biowin6 (MITI Non-Linear Model):   0.0742
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5944
 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):  1.36E-007 Pa (1.02E-009 mm Hg)
  Log Koa (Koawin est  ): 15.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.1 
       Octanol/air (Koa) model:  551 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.8782 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.586 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.6
      Log Koc:  1.025 

 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: -1.25 (estimated)

 Volatilization from Water:
    Henry LC:  6.13E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.669E+015  hours   (6.954E+013 days)
    Half-Life from Model Lake : 1.821E+016  hours   (7.586E+014 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       9.92e-009       1.17         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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