ChemSpider 2D Image | 4-(1-Azepanyl)-7-(3-methylphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidine | C25H26N4

4-(1-Azepanyl)-7-(3-methylphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidine

  • Molecular FormulaC25H26N4
  • Average mass382.501 Da
  • Monoisotopic mass382.215759 Da
  • ChemSpider ID3632653

More details:

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

4-(1-Azepanyl)-7-(3-methylphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin [German] [ACD/IUPAC Name]
4-(1-Azepanyl)-7-(3-methylphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidine [ACD/IUPAC Name]
4-(1-Azépanyl)-7-(3-méthylphényl)-5-phényl-7H-pyrrolo[2,3-d]pyrimidine [French] [ACD/IUPAC Name]
7H-Pyrrolo[2,3-d]pyrimidine, 4-(hexahydro-1H-azepin-1-yl)-7-(3-methylphenyl)-5-phenyl- [ACD/Index Name]
4-(azepan-1-yl)-7-(3-methylphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidine
4-(azepan-1-yl)-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
477237-28-8 [RN]
4-azaperhydroepinyl-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
4-Azepan-1-yl-5-phenyl-7-m-tolyl-7H-pyrrolo[2,3-d]pyrimidine
4-azepan-1-yl-7-(3-methylphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidine

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 529.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.4±3.0 kJ/mol
    Flash Point: 273.7±30.1 °C
    Index of Refraction: 1.659
    Molar Refractivity: 118.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.54
    ACD/LogD (pH 5.5): 4.71
    ACD/BCF (pH 5.5): 1317.20
    ACD/KOC (pH 5.5): 3208.45
    ACD/LogD (pH 7.4): 5.61
    ACD/BCF (pH 7.4): 10525.04
    ACD/KOC (pH 7.4): 25637.04
    Polar Surface Area: 34 Å2
    Polarizability: 47.1±0.5 10-24cm3
    Surface Tension: 47.4±7.0 dyne/cm
    Molar Volume: 322.4±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) =  7.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.32E-012  (Modified Grain method)
    Subcooled liquid VP: 1.24E-009 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):  0.003286
       log Kow used: 7.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.60024 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.680E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.12  (KowWin est)
  Log Kaw used:  -12.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5429
   Biowin2 (Non-Linear Model)     :   0.0937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0462  (months      )
   Biowin4 (Primary Survey Model) :   2.9442  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2604
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1622
 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):  1.65E-007 Pa (1.24E-009 mm Hg)
  Log Koa (Koawin est  ): 20.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.1 
       Octanol/air (Koa) model:  2.46E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.3866 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.536 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.044E+007
      Log Koc:  7.019 

 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 = 4.651 (BCF = 4.475e+004)
       log Kow used: 7.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.556E+011  hours   (1.482E+010 days)
    Half-Life from Model Lake : 3.879E+012  hours   (1.616E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.89  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  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       8.11e-006       1.07         1000       
   Water     1.26            1.44e+003    1000       
   Soil      42.8            2.88e+003    1000       
   Sediment  55.9            1.3e+004     0          
     Persistence Time: 6.14e+003 hr

    Click to predict properties on the Chemicalize site


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