Found 46 results

Search term: MF = 'C_{17}H_{14}ClN_{7}'
ChemSpider 2D Image | N~3~-(4-Aminophenyl)-N~4~-(3-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,4-diamine | C17H14ClN7

N3-(4-Aminophenyl)-N4-(3-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,4-diamine

  • Molecular FormulaC17H14ClN7
  • Average mass351.793 Da
  • Monoisotopic mass351.099915 Da
  • ChemSpider ID4485003

More details:

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

1H-Pyrazolo[3,4-d]pyrimidine-3,4-diamine, N3-(4-aminophenyl)-N4-(3-chlorophenyl)- [ACD/Index Name]
N3-(4-Aminophenyl)-N4-(3-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,4-diamine [ACD/IUPAC Name]
N3-(4-Aminophényl)-N4-(3-chlorophényl)-1H-pyrazolo[3,4-d]pyrimidine-3,4-diamine [French] [ACD/IUPAC Name]
N3-(4-Aminophenyl)-N4-(3-chlorphenyl)-1H-pyrazolo[3,4-d]pyrimidin-3,4-diamin [German] [ACD/IUPAC Name]
N*3*-(4-Amino-phenyl)-N*4*-(3-chloro-phenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,4-diamine

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

Density: 1.5±0.1 g/cm3
Boiling Point: 658.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.9±3.0 kJ/mol
Flash Point: 352.1±31.5 °C
Index of Refraction: 1.837
Molar Refractivity: 100.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 67.05
ACD/KOC (pH 5.5): 649.74
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 89.49
ACD/KOC (pH 7.4): 867.14
Polar Surface Area: 105 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 89.9±3.0 dyne/cm
Molar Volume: 227.9±3.0 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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.31E-013  (Modified Grain method)
    Subcooled liquid VP: 2.57E-010 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):  126.7
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4133.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.401E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -19.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3036
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8103  (months      )
   Biowin4 (Primary Survey Model) :   2.8497  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7274
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2585
 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):  3.43E-008 Pa (2.57E-010 mm Hg)
  Log Koa (Koawin est  ): 21.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.5 
       Octanol/air (Koa) model:  2.89E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 400.0000 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.253 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.49E+004
      Log Koc:  4.396 

 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 = 0.813 (BCF = 6.504)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.661E+017  hours   (2.359E+016 days)
    Half-Life from Model Lake : 6.175E+018  hours   (2.573E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       8.24e-011       0.642        1000       
   Water     23.8            1.44e+003    1000       
   Soil      76.1            2.88e+003    1000       
   Sediment  0.0908          1.3e+004     0          
     Persistence Time: 1.87e+003 hr

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