ChemSpider 2D Image | 1-(5-Chloro-2-methylphenyl)-4-hydrazino-1H-pyrazolo[3,4-d]pyrimidine | C12H11ClN6

1-(5-Chloro-2-methylphenyl)-4-hydrazino-1H-pyrazolo[3,4-d]pyrimidine

  • Molecular FormulaC12H11ClN6
  • Average mass274.709 Da
  • Monoisotopic mass274.073364 Da
  • ChemSpider ID3924391

More details:

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

1-(5-Chlor-2-methylphenyl)-4-hydrazino-1H-pyrazolo[3,4-d]pyrimidin [German] [ACD/IUPAC Name]
1-(5-Chloro-2-methylphenyl)-4-hydrazino-1H-pyrazolo[3,4-d]pyrimidine [ACD/IUPAC Name]
1-(5-Chloro-2-méthylphényl)-4-hydrazino-1H-pyrazolo[3,4-d]pyrimidine [French] [ACD/IUPAC Name]
1H-Pyrazolo[3,4-d]pyrimidine, 1-(5-chloro-2-methylphenyl)-4-hydrazinyl- [ACD/Index Name]
1-(5-chloro-2-methylphenyl)pyrazolo[5,4-d]pyrimidine-4-ylhydrazine

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

Density: 1.6±0.1 g/cm3
Boiling Point: 460.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.1±3.0 kJ/mol
Flash Point: 232.4±28.7 °C
Index of Refraction: 1.769
Molar Refractivity: 72.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 16.03
ACD/KOC (pH 5.5): 252.52
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.28
ACD/KOC (pH 7.4): 256.39
Polar Surface Area: 82 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 63.8±7.0 dyne/cm
Molar Volume: 175.2±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-008  (Modified Grain method)
    Subcooled liquid VP: 9.55E-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):  372.6
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.57E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.037E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -16.455  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4890
   Biowin2 (Non-Linear Model)     :   0.0886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3106  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2175  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3894
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4151
 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):  0.000127 Pa (9.55E-007 mm Hg)
  Log Koa (Koawin est  ): 18.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0236 
       Octanol/air (Koa) model:  6.24E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.46 
       Mackay model           :  0.653 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.0571 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.557 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3861
      Log Koc:  3.587 

 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 = 0.800 (BCF = 6.31)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  8.57E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.132E+015  hours   (4.718E+013 days)
    Half-Life from Model Lake : 1.235E+016  hours   (5.147E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       1.8e-011        1.26         1000       
   Water     24              900          1000       
   Soil      76              1.8e+003     1000       
   Sediment  0.0873          8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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