ChemSpider 2D Image | 1-Phenyl-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dithione | C11H8N4S2

1-Phenyl-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dithione

  • Molecular FormulaC11H8N4S2
  • Average mass260.338 Da
  • Monoisotopic mass260.019043 Da
  • ChemSpider ID14390281

More details:

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

1H-Pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dithione, 1-phenyl- [ACD/Index Name]
1-Phenyl-1H-pyrazolo[3,4-d]pyrimidin-4,6(5H,7H)-dithion [German] [ACD/IUPAC Name]
1-Phenyl-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dithione [ACD/IUPAC Name]
1-Phényl-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dithione [French] [ACD/IUPAC Name]
6289-02-7 [RN]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 446.7±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.5±3.0 kJ/mol
Flash Point: 224.0±26.5 °C
Index of Refraction: 1.834
Molar Refractivity: 73.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.61
ACD/KOC (pH 5.5): 409.05
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 10.27
ACD/KOC (pH 7.4): 132.88
Polar Surface Area: 106 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 61.2±7.0 dyne/cm
Molar Volume: 166.5±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-010  (Modified Grain method)
    Subcooled liquid VP: 1.49E-008 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):  6175
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.271 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.322E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -11.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.139
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1720
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5375  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8879  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2402
   Biowin6 (MITI Non-Linear Model):   0.0761
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6541
 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):  1.99E-006 Pa (1.49E-008 mm Hg)
  Log Koa (Koawin est  ): 13.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51 
       Octanol/air (Koa) model:  3.38 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.3272 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.654 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.75
      Log Koc:  1.070 

 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 = 0.683 (BCF = 4.818)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.434E+009  hours   (3.514E+008 days)
    Half-Life from Model Lake : 9.201E+010  hours   (3.834E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       9.95e-005       1.31         1000       
   Water     26.9            900          1000       
   Soil      73              1.8e+003     1000       
   Sediment  0.0844          8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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