ChemSpider 2D Image | N-(2-Chlorobenzyl)-7-(3-chloro-4-methylphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine | C26H20Cl2N4

N-(2-Chlorobenzyl)-7-(3-chloro-4-methylphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

  • Molecular FormulaC26H20Cl2N4
  • Average mass459.370 Da
  • Monoisotopic mass458.106506 Da
  • ChemSpider ID4297790

More details:

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

7H-Pyrrolo[2,3-d]pyrimidin-4-amine, 7-(3-chloro-4-methylphenyl)-N-[(2-chlorophenyl)methyl]-5-phenyl- [ACD/Index Name]
N-(2-Chlorbenzyl)-7-(3-chlor-4-methylphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
N-(2-Chlorobenzyl)-7-(3-chloro-4-methylphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine [ACD/IUPAC Name]
N-(2-Chlorobenzyl)-7-(3-chloro-4-méthylphényl)-5-phényl-7H-pyrrolo[2,3-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
477229-57-5 [RN]
7-(3-chloro-4-methylphenyl)-N-(2-chlorobenzyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
7-(3-chloro-4-methylphenyl)-N-[(2-chlorophenyl)methyl]-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
7-(3-chloro-4-methylphenyl)-N-[(2-chlorophenyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
MFCD04450459

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 589.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 87.9±3.0 kJ/mol
    Flash Point: 310.2±30.1 °C
    Index of Refraction: 1.675
    Molar Refractivity: 131.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 8.01
    ACD/LogD (pH 5.5): 7.02
    ACD/BCF (pH 5.5): 109989.64
    ACD/KOC (pH 5.5): 117956.02
    ACD/LogD (pH 7.4): 7.29
    ACD/BCF (pH 7.4): 205382.94
    ACD/KOC (pH 7.4): 220258.52
    Polar Surface Area: 43 Å2
    Polarizability: 52.2±0.5 10-24cm3
    Surface Tension: 48.9±7.0 dyne/cm
    Molar Volume: 350.9±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) =  7.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.81E-014  (Modified Grain method)
    Subcooled liquid VP: 3.02E-011 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):  0.0006061
       log Kow used: 7.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.005044 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.08E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.791E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.41  (KowWin est)
  Log Kaw used:  -15.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.093
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1130
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5830  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6823  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6990
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7432
 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):  4.03E-009 Pa (3.02E-011 mm Hg)
  Log Koa (Koawin est  ): 23.093
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  745 
       Octanol/air (Koa) model:  3.04E+010 
   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 = 216.8017 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.592 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    :  6.862E+007
      Log Koc:  7.836 

 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 = 4.243 (BCF = 1.751e+004)
       log Kow used: 7.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.08E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.47E+014  hours   (1.029E+013 days)
    Half-Life from Model Lake : 2.695E+015  hours   (1.123E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       2.53e-007       1.18         1000       
   Water     0.614           4.32e+003    1000       
   Soil      53              8.64e+003    1000       
   Sediment  46.4            3.89e+004    0          
     Persistence Time: 1.49e+004 hr

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