ChemSpider 2D Image | 2-(2,4-Dichlorophenoxy)-N-{2-[6-(ethylsulfanyl)-4-(1-pyrrolidinyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]ethyl}acetamide | C21H24Cl2N6O2S

2-(2,4-Dichlorophenoxy)-N-{2-[6-(ethylsulfanyl)-4-(1-pyrrolidinyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]ethyl}acetamide

  • Molecular FormulaC21H24Cl2N6O2S
  • Average mass495.425 Da
  • Monoisotopic mass494.105835 Da
  • ChemSpider ID21000538

More details:

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

2-(2,4-Dichlorophenoxy)-N-{2-[6-(ethylsulfanyl)-4-(1-pyrrolidinyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]ethyl}acetamide [ACD/IUPAC Name]
2-(2,4-Dichlorophénoxy)-N-{2-[6-(éthylsulfanyl)-4-(1-pyrrolidinyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]éthyl}acétamide [French] [ACD/IUPAC Name]
2-(2,4-Dichlorphenoxy)-N-{2-[6-(ethylsulfanyl)-4-(1-pyrrolidinyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]ethyl}acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-(2,4-dichlorophenoxy)-N-[2-[6-(ethylthio)-4-(1-pyrrolidinyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]- [ACD/Index Name]
2-(2,4-dichlorophenoxy)-N-(2-(6-(ethylthio)-4-(pyrrolidin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)acetamide

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.698
Molar Refractivity: 128.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 641.14
ACD/KOC (pH 5.5): 3537.41
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 652.17
ACD/KOC (pH 7.4): 3598.26
Polar Surface Area: 110 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 57.9±7.0 dyne/cm
Molar Volume: 332.8±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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-015  (Modified Grain method)
    Subcooled liquid VP: 1.47E-012 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):  0.01876
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.77E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.907E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -16.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2836
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3240  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7968  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2025
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2706
 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):  1.96E-010 Pa (1.47E-012 mm Hg)
  Log Koa (Koawin est  ): 22.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E+004 
       Octanol/air (Koa) model:  2.61E+009 
   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 = 240.4019 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.534 Hrs
   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    :  1.357E+005
      Log Koc:  5.133 

 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 = 3.458 (BCF = 2868)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  5.77E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.259E+015  hours   (9.411E+013 days)
    Half-Life from Model Lake : 2.464E+016  hours   (1.027E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              86.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.15  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       9.41e-007       1.07         1000       
   Water     2.16            4.32e+003    1000       
   Soil      73.4            8.64e+003    1000       
   Sediment  24.5            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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