ChemSpider 2D Image | 1-(2,2-Diethoxyethyl)-6-(methylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine | C12H19N5O2S

1-(2,2-Diethoxyethyl)-6-(methylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

  • Molecular FormulaC12H19N5O2S
  • Average mass297.377 Da
  • Monoisotopic mass297.125946 Da
  • ChemSpider ID170882

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

1-(2,2-Diethoxyethyl)-6-(methylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
1-(2,2-Diethoxyethyl)-6-(methylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [ACD/IUPAC Name]
1-(2,2-Diéthoxyéthyl)-6-(méthylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
1H-Pyrazolo[3,4-d]pyrimidin-4-amine, 1-(2,2-diethoxyethyl)-6-(methylthio)- [ACD/Index Name]
1-(2,2-Diethoxyethyl)-6-(methylthio)-1H-pyrazolo(3,4-d)pyrimidin-4-amine
153901-71-4 [RN]
1H-Pyrazolo(3,4-d)pyrimidin-4-amine, 1-(2,2-diethoxyethyl)-6-(methylthio)-
1H-Pyrazolo[3,4-d]pyrimidin-4-amine,1-(2,2-diethoxyethyl)-6-(methylthio)-
4-Amino-1-(2',2'-diethoxyethyl)-6-methylthio-1H-pyrazolo(3,4-d)pyrimidine
4-Amino-6-methylthio-1-(2',2'-diethoxyethyl)-1H-pyrazolo(3,4-d)pyrimidine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 502.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 257.7±32.9 °C
Index of Refraction: 1.642
Molar Refractivity: 77.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 9.30
ACD/KOC (pH 5.5): 170.77
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.50
ACD/KOC (pH 7.4): 174.32
Polar Surface Area: 113 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 50.4±7.0 dyne/cm
Molar Volume: 215.4±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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-008  (Modified Grain method)
    Subcooled liquid VP: 9.43E-007 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):  919.1
       log Kow used: 1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.709e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.813E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -12.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3225
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3897  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2908  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2203
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3783
 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):  0.000126 Pa (9.43E-007 mm Hg)
  Log Koa (Koawin est  ): 14.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0239 
       Octanol/air (Koa) model:  49 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.463 
       Mackay model           :  0.656 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.2899 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.575 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.56 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.74
      Log Koc:  1.317 

 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 = 0.329 (BCF = 2.132)
       log Kow used: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.767E+011  hours   (1.57E+010 days)
    Half-Life from Model Lake :  4.11E+012  hours   (1.712E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       6.98e-008       1.15         1000       
   Water     35.8            900          1000       
   Soil      64.1            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.14e+003 hr




                    

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