ChemSpider 2D Image | 5,7-Dichloro-2-(4-methoxybenzyl)-2H-pyrazolo[4,3-d]pyrimidine | C13H10Cl2N4O

5,7-Dichloro-2-(4-methoxybenzyl)-2H-pyrazolo[4,3-d]pyrimidine

  • Molecular FormulaC13H10Cl2N4O
  • Average mass309.151 Da
  • Monoisotopic mass308.023163 Da
  • ChemSpider ID13091050

More details:

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

2H-Pyrazolo[4,3-d]pyrimidine, 5,7-dichloro-2-[(4-methoxyphenyl)methyl]- [ACD/Index Name]
5,7-Dichlor-2-(4-methoxybenzyl)-2H-pyrazolo[4,3-d]pyrimidin [German] [ACD/IUPAC Name]
5,7-Dichloro-2-(4-methoxybenzyl)-2H-pyrazolo[4,3-d]pyrimidine [ACD/IUPAC Name]
5,7-Dichloro-2-(4-méthoxybenzyl)-2H-pyrazolo[4,3-d]pyrimidine [French] [ACD/IUPAC Name]
916065-15-1 [RN]
[916065-15-1] [RN]
MFCD23702151

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 469.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.4±3.0 kJ/mol
    Flash Point: 237.7±28.7 °C
    Index of Refraction: 1.687
    Molar Refractivity: 78.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.01
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 213.85
    ACD/KOC (pH 5.5): 1619.94
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 213.85
    ACD/KOC (pH 7.4): 1619.95
    Polar Surface Area: 53 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 53.0±7.0 dyne/cm
    Molar Volume: 205.6±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.88E-008  (Modified Grain method)
    Subcooled liquid VP: 2.52E-006 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):  43.5
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.89E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.434E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -7.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3674
   Biowin2 (Non-Linear Model)     :   0.0405
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0447  (months      )
   Biowin4 (Primary Survey Model) :   3.1481  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0142
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3545
 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):  0.000336 Pa (2.52E-006 mm Hg)
  Log Koa (Koawin est  ): 10.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00893 
       Octanol/air (Koa) model:  0.00562 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.244 
       Mackay model           :  0.417 
       Octanol/air (Koa) model:  0.31 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.3564 E-12 cm3/molecule-sec
      Half-Life =     0.303 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.33 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1523
      Log Koc:  3.183 

 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 = 1.461 (BCF = 28.92)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.494E+006  hours   (6.226E+004 days)
    Half-Life from Model Lake :  1.63E+007  hours   (6.792E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       0.00503         7.26         1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.193           1.3e+004     0          
     Persistence Time: 2.54e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement