ChemSpider 2D Image | 7-Benzyl-4-(3,5-dimethyl-1H-pyrazol-1-yl)-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine | C20H21N5

7-Benzyl-4-(3,5-dimethyl-1H-pyrazol-1-yl)-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine

  • Molecular FormulaC20H21N5
  • Average mass331.414 Da
  • Monoisotopic mass331.179688 Da
  • ChemSpider ID6334811

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

7-Benzyl-4-(3,5-dimethyl-1H-pyrazol-1-yl)-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin [German] [ACD/IUPAC Name]
7-Benzyl-4-(3,5-dimethyl-1H-pyrazol-1-yl)-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine [ACD/IUPAC Name]
7-Benzyl-4-(3,5-diméthyl-1H-pyrazol-1-yl)-5,6-diméthyl-7H-pyrrolo[2,3-d]pyrimidine [French] [ACD/IUPAC Name]
7H-Pyrrolo[2,3-d]pyrimidine, 4-(3,5-dimethyl-1H-pyrazol-1-yl)-5,6-dimethyl-7-(phenylmethyl)- [ACD/Index Name]
1003534-16-4 [RN]
7-Benzyl-4-(3,5-dimethyl-pyrazol-1-yl)-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine
7-benzyl-4-(3,5-dimethylpyrazol-1-yl)-5,6-dimethylpyrrolo[2,3-d]pyrimidine
AC1OY09H
AGN-PC-0M7AO7
AKOS005547350
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC06662084 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 541.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 281.3±30.1 °C
    Index of Refraction: 1.662
    Molar Refractivity: 100.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.57
    ACD/LogD (pH 5.5): 4.64
    ACD/BCF (pH 5.5): 1986.10
    ACD/KOC (pH 5.5): 7956.16
    ACD/LogD (pH 7.4): 4.65
    ACD/BCF (pH 7.4): 2011.72
    ACD/KOC (pH 7.4): 8058.79
    Polar Surface Area: 49 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 44.6±7.0 dyne/cm
    Molar Volume: 272.7±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.29E-010  (Modified Grain method)
    Subcooled liquid VP: 5.37E-008 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):  1.786
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0513 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.536E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -12.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.184
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9365
   Biowin2 (Non-Linear Model)     :   0.9176
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1894  (months      )
   Biowin4 (Primary Survey Model) :   3.1003  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1062
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1082
 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):  7.16E-006 Pa (5.37E-008 mm Hg)
  Log Koa (Koawin est  ): 17.184
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.419 
       Octanol/air (Koa) model:  3.75E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.938 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 401.4780 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.182 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.274E+005
      Log Koc:  5.105 

 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 = 2.592 (BCF = 391.2)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.495E+011  hours   (1.456E+010 days)
    Half-Life from Model Lake : 3.812E+012  hours   (1.588E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       3.27e-007       0.639        1000       
   Water     8.09            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  4.77            1.3e+004     0          
     Persistence Time: 3e+003 hr

    Click to predict properties on the Chemicalize site


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