ChemSpider 2D Image | 3-Methyl-1-phenyl-6-(trifluoromethyl)-1,2-dihydro-4H-pyrazolo[3,4-d]pyrimidine-4-thione | C13H9F3N4S

3-Methyl-1-phenyl-6-(trifluoromethyl)-1,2-dihydro-4H-pyrazolo[3,4-d]pyrimidine-4-thione

  • Molecular FormulaC13H9F3N4S
  • Average mass310.298 Da
  • Monoisotopic mass310.049988 Da
  • ChemSpider ID2300003

More details:

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

3-Methyl-1-phenyl-6-(trifluormethyl)-1,2-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-thion [German] [ACD/IUPAC Name]
3-Methyl-1-phenyl-6-(trifluoromethyl)-1,2-dihydro-4H-pyrazolo[3,4-d]pyrimidine-4-thione [ACD/IUPAC Name]
3-Méthyl-1-phényl-6-(trifluorométhyl)-1,2-dihydro-4H-pyrazolo[3,4-d]pyrimidine-4-thione [French] [ACD/IUPAC Name]
4H-Pyrazolo[3,4-d]pyrimidine-4-thione, 1,2-dihydro-3-methyl-1-phenyl-6-(trifluoromethyl)- [ACD/Index Name]
102989-83-3 [RN]
1-Phenyl-3-methyl-6-trifluoromethyl-pyrazolo(3,4-d)pyrimidine-4(5H)thione
F-PPT

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

Density: 1.5±0.1 g/cm3
Boiling Point: 343.8±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.8±3.0 kJ/mol
Flash Point: 161.7±30.7 °C
Index of Refraction: 1.662
Molar Refractivity: 75.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 117.78
ACD/KOC (pH 5.5): 1056.98
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 117.79
ACD/KOC (pH 7.4): 1057.06
Polar Surface Area: 72 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 43.5±7.0 dyne/cm
Molar Volume: 203.2±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-008  (Modified Grain method)
    Subcooled liquid VP: 1.61E-006 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):  4.113
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9196 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.73E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.951E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -6.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.500
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2075
   Biowin2 (Non-Linear Model)     :   0.0051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0225  (months      )
   Biowin4 (Primary Survey Model) :   3.1305  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4903
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4975
 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):  0.000215 Pa (1.61E-006 mm Hg)
  Log Koa (Koawin est  ): 10.500
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.014 
       Octanol/air (Koa) model:  0.00776 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.335 
       Mackay model           :  0.528 
       Octanol/air (Koa) model:  0.383 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.5525 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.634 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.432 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5612
      Log Koc:  3.749 

 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 = 2.379 (BCF = 239.2)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.334E+005  hours   (5559 days)
    Half-Life from Model Lake : 1.456E+006  hours   (6.065E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.0329          2.88         1000       
   Water     10.5            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  3.16            1.3e+004     0          
     Persistence Time: 2.23e+003 hr

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