ChemSpider 2D Image | ethyl 4-({1-phenylpyrazolo[3,4-d]pyrimidin-4-yl}amino)benzoate | C20H17N5O2

ethyl 4-({1-phenylpyrazolo[3,4-d]pyrimidin-4-yl}amino)benzoate

  • Molecular FormulaC20H17N5O2
  • Average mass359.381 Da
  • Monoisotopic mass359.138214 Da
  • ChemSpider ID1021764

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

4-[(1-Phényl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-, ethyl ester [ACD/Index Name]
ethyl 4-({1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)benzoate
ethyl 4-({1-phenylpyrazolo[3,4-d]pyrimidin-4-yl}amino)benzoate
Ethyl 4-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoate [ACD/IUPAC Name]
Ethyl-4-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoat [German] [ACD/IUPAC Name]
370852-85-0 [RN]
4-(1-Phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-benzoic acid ethyl ester
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
ethyl 4-((1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0015113.P001 [DBID]
CBMicro_015139 [DBID]
ZINC00986030 [DBID]
ZINC01255499 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 518.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.1±3.0 kJ/mol
    Flash Point: 267.3±30.1 °C
    Index of Refraction: 1.677
    Molar Refractivity: 102.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.63
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 229.57
    ACD/KOC (pH 5.5): 1701.21
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 231.01
    ACD/KOC (pH 7.4): 1711.95
    Polar Surface Area: 82 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 53.4±7.0 dyne/cm
    Molar Volume: 272.9±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.61E-011  (Modified Grain method)
    Subcooled liquid VP: 7.4E-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):  2.191
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.708 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.211E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -16.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6450
   Biowin2 (Non-Linear Model)     :   0.8673
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4322  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4547  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0308
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1550
 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):  9.87E-007 Pa (7.4E-009 mm Hg)
  Log Koa (Koawin est  ): 20.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.04 
       Octanol/air (Koa) model:  4.86E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 252.4252 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.508 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4541
      Log Koc:  3.657 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.285E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.125  years  
  Kb Half-Life at pH 7:      51.250  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.361 (BCF = 229.5)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.406E+014  hours   (3.919E+013 days)
    Half-Life from Model Lake : 1.026E+016  hours   (4.276E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       1.51e-009       1.02         1000       
   Water     11              900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  2.47            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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