ChemSpider 2D Image | N~6~-Allyl-N~4~-(4-chlorophenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine | C15H15ClN6

N6-Allyl-N4-(4-chlorophenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

  • Molecular FormulaC15H15ClN6
  • Average mass314.773 Da
  • Monoisotopic mass314.104675 Da
  • ChemSpider ID5551649

More details:

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

1H-Pyrazolo[3,4-d]pyrimidine-4,6-diamine, N4-(4-chlorophenyl)-1-methyl-N6-2-propen-1-yl- [ACD/Index Name]
N6-Allyl-N4-(4-chlorophenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine [ACD/IUPAC Name]
N6-Allyl-N4-(4-chlorophényl)-1-méthyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine [French] [ACD/IUPAC Name]
N6-Allyl-N4-(4-chlorphenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4,6-diamin [German] [ACD/IUPAC Name]
4-N-(4-chlorophenyl)-1-methyl-6-N-prop-2-enylpyrazolo[3,4-d]pyrimidine-4,6-diamine
897617-87-7 [RN]
N*6*-Allyl-N*4*-(4-chloro-phenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
N4-(4-chlorophenyl)-1-methyl-N6-(prop-2-en-1-yl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
N4-(4-chlorophenyl)-1-methyl-N6-(prop-2-en-1-yl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
N6-allyl-N4-(4-chlorophenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

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

ZINC04374908 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 525.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 271.7±32.9 °C
Index of Refraction: 1.684
Molar Refractivity: 87.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 140.45
ACD/KOC (pH 5.5): 1174.21
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 150.99
ACD/KOC (pH 7.4): 1262.34
Polar Surface Area: 68 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 51.0±7.0 dyne/cm
Molar Volume: 230.5±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.08E-009  (Modified Grain method)
    Subcooled liquid VP: 3.45E-007 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):  3.754
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  133.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.708E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -10.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.060
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0522
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0270  (months      )
   Biowin4 (Primary Survey Model) :   3.0115  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4241
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8731
 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):  4.6E-005 Pa (3.45E-007 mm Hg)
  Log Koa (Koawin est  ): 14.060
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0652 
       Octanol/air (Koa) model:  28.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.702 
       Mackay model           :  0.839 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 277.9120 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.711 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.771 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2918
      Log Koc:  3.465 

 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 = 2.391 (BCF = 245.9)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.765E+008  hours   (1.985E+007 days)
    Half-Life from Model Lake : 5.198E+009  hours   (2.166E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       4.35e-005       0.888        1000       
   Water     8.49            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.61            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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