ChemSpider 2D Image | MFCD03685755 | C19H16ClN5

MFCD03685755

  • Molecular FormulaC19H16ClN5
  • Average mass349.817 Da
  • Monoisotopic mass349.109436 Da
  • ChemSpider ID810550

More details:

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

1H-Pyrazolo[3,4-d]pyrimidin-4-amine, 1-[(4-chlorophenyl)methyl]-N-(phenylmethyl)- [ACD/Index Name]
MFCD03685755
N-Benzyl-1-(4-chlorbenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
N-BENZYL-1-(4-CHLOROBENZYL)-1H-PYRAZOLO(3,4-D)PYRIMIDIN-4-AMINE
N-Benzyl-1-(4-chlorobenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [ACD/IUPAC Name]
N-Benzyl-1-(4-chlorobenzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
{1-[(4-chlorophenyl)methyl]pyrazolo[4,5-e]pyrimidin-4-yl}benzylamine
537012-36-5 [RN]
Benzyl-[1-(4-chloro-benzyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-amine
N-benzyl-1-[(4-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

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

MLS000534958 [DBID]
SMR000142394 [DBID]
ZINC00521039 [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: 557.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.0±3.0 kJ/mol
    Flash Point: 291.2±30.1 °C
    Index of Refraction: 1.690
    Molar Refractivity: 100.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.08
    ACD/LogD (pH 5.5): 4.65
    ACD/BCF (pH 5.5): 2013.39
    ACD/KOC (pH 5.5): 8006.20
    ACD/LogD (pH 7.4): 4.66
    ACD/BCF (pH 7.4): 2064.28
    ACD/KOC (pH 7.4): 8208.59
    Polar Surface Area: 56 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 53.1±7.0 dyne/cm
    Molar Volume: 263.3±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-010  (Modified Grain method)
    Subcooled liquid VP: 3.4E-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):  1.85
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.515 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.982E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -12.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2929
   Biowin2 (Non-Linear Model)     :   0.0166
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1066  (months      )
   Biowin4 (Primary Survey Model) :   3.0742  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5011
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6902
 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):  4.53E-006 Pa (3.4E-008 mm Hg)
  Log Koa (Koawin est  ): 16.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.662 
       Octanol/air (Koa) model:  5.19E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.1364 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.594 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.275E+005
      Log Koc:  5.105 

 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 = 2.479 (BCF = 301.4)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.02E+010  hours   (2.925E+009 days)
    Half-Life from Model Lake : 7.658E+011  hours   (3.191E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       2.68e-006       1.19         1000       
   Water     8.32            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.42            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

    Click to predict properties on the Chemicalize site


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