ChemSpider 2D Image | 1-methyl-1H-pyrazolo[3,4-d]pyrimidine-4-thiol | C6H6N4S

1-methyl-1H-pyrazolo[3,4-d]pyrimidine-4-thiol

  • Molecular FormulaC6H6N4S
  • Average mass166.204 Da
  • Monoisotopic mass166.031311 Da
  • ChemSpider ID10825054

More details:

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

1H-Pyrazolo[3,4-d]pyrimidine-4-thiol, 1-methyl- [ACD/Index Name]
1-Methyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-thion [German] [ACD/IUPAC Name]
1-Methyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidine-4-thione [ACD/IUPAC Name]
1-Méthyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidine-4-thione [French] [ACD/IUPAC Name]
1-methyl-1H-pyrazolo[3,4-d]pyrimidine-4-thiol
MFCD08691255 [MDL number]
6014-06-8 [RN]

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

08.06.6014 [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: 327.8±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.7±3.0 kJ/mol
Flash Point: 152.0±22.3 °C
Index of Refraction: 1.814
Molar Refractivity: 45.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.49
ACD/LogD (pH 5.5): -2.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 82 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 59.7±7.0 dyne/cm
Molar Volume: 104.7±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) =  0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000169  (Modified Grain method)
    Subcooled liquid VP: 0.00109 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):  2.797e+004
       log Kow used: 0.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3045e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.321E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.42  (KowWin est)
  Log Kaw used:  -6.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6684
   Biowin2 (Non-Linear Model)     :   0.6567
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8319  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6079  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2345
   Biowin6 (MITI Non-Linear Model):   0.1179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5657
 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):  0.145 Pa (0.00109 mm Hg)
  Log Koa (Koawin est  ): 6.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E-005 
       Octanol/air (Koa) model:  1.01E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000745 
       Mackay model           :  0.00165 
       Octanol/air (Koa) model:  8.05E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1360 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0012 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.99
      Log Koc:  1.505 

 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: 0.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.808E+004  hours   (2003 days)
    Half-Life from Model Lake : 5.246E+005  hours   (2.186E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.119           1.28         1000       
   Water     43.5            360          1000       
   Soil      56.3            720          1000       
   Sediment  0.0816          3.24e+003    0          
     Persistence Time: 405 hr

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