ChemSpider 2D Image | 6-(3,4-Dihydroxybenzyl)-3-ethyl-1-(2,4,6-trichlorophenyl)-1,2-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one | C20H15Cl3N4O3

6-(3,4-Dihydroxybenzyl)-3-ethyl-1-(2,4,6-trichlorophenyl)-1,2-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

  • Molecular FormulaC20H15Cl3N4O3
  • Average mass465.717 Da
  • Monoisotopic mass464.020966 Da
  • ChemSpider ID4484317

More details:

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

4H-Pyrazolo[3,4-d]pyrimidin-4-one, 6-[(3,4-dihydroxyphenyl)methyl]-3-ethyl-1,2-dihydro-1-(2,4,6-trichlorophenyl)- [ACD/Index Name]
6-(3,4-Dihydroxybenzyl)-3-ethyl-1-(2,4,6-trichlorophenyl)-1,2-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one [ACD/IUPAC Name]
6-(3,4-Dihydroxybenzyl)-3-éthyl-1-(2,4,6-trichlorophényl)-1,2-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one [French] [ACD/IUPAC Name]
6-(3,4-Dihydroxybenzyl)-3-ethyl-1-(2,4,6-trichlorphenyl)-1,2-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-on [German] [ACD/IUPAC Name]
6-(3,4-DIHYDROXYBENZYL)-3-ETHYL-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE

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

D05 [DBID]
DIN-232305 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 658.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.4±3.0 kJ/mol
Flash Point: 351.8±34.3 °C
Index of Refraction: 1.733
Molar Refractivity: 113.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 494.56
ACD/KOC (pH 5.5): 2941.91
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 493.68
ACD/KOC (pH 7.4): 2936.65
Polar Surface Area: 98 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 61.9±7.0 dyne/cm
Molar Volume: 284.1±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) =  5.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.7E-017  (Modified Grain method)
    Subcooled liquid VP: 4.07E-014 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):  0.06419
       log Kow used: 5.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.162 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.29E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.396E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.67  (KowWin est)
  Log Kaw used:  -19.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2649
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5881  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6906  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8642
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8618
 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):  5.43E-012 Pa (4.07E-014 mm Hg)
  Log Koa (Koawin est  ): 25.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.53E+005 
       Octanol/air (Koa) model:  6.55E+012 
   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 = 145.9964 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.879 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.548E+007
      Log Koc:  7.190 

 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 = 3.670 (BCF = 4672)
       log Kow used: 5.67 (estimated)

 Volatilization from Water:
    Henry LC:  4.29E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.945E+018  hours   (1.227E+017 days)
    Half-Life from Model Lake : 3.213E+019  hours   (1.339E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              90.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.33  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       2.14e-008       1.64         1000       
   Water     1.67            4.32e+003    1000       
   Soil      66.9            8.64e+003    1000       
   Sediment  31.4            3.89e+004    0          
     Persistence Time: 1.18e+004 hr

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