ChemSpider 2D Image | 6-({2-(2-Chlorophenyl)-5-[4-(5-pyrimidinyloxy)phenyl]-1H-pyrrol-1-yl}methyl)-2-pyridinamine | C26H20ClN5O

6-({2-(2-Chlorophenyl)-5-[4-(5-pyrimidinyloxy)phenyl]-1H-pyrrol-1-yl}methyl)-2-pyridinamine

  • Molecular FormulaC26H20ClN5O
  • Average mass453.923 Da
  • Monoisotopic mass453.135651 Da
  • ChemSpider ID9736312

More details:

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

2-Pyridinamine, 6-[[2-(2-chlorophenyl)-5-[4-(5-pyrimidinyloxy)phenyl]-1H-pyrrol-1-yl]methyl]- [ACD/Index Name]
6-({2-(2-Chlorophenyl)-5-[4-(5-pyrimidinyloxy)phenyl]-1H-pyrrol-1-yl}methyl)-2-pyridinamine [ACD/IUPAC Name]
6-({2-(2-Chlorophényl)-5-[4-(5-pyrimidinyloxy)phényl]-1H-pyrrol-1-yl}méthyl)-2-pyridinamine [French] [ACD/IUPAC Name]
6-({2-(2-chlorophenyl)-5-[4-(pyrimidin-5-yloxy)phenyl]-1H-pyrrol-1-yl}methyl)pyridin-2-amine
6-({2-(2-Chlorphenyl)-5-[4-(5-pyrimidinyloxy)phenyl]-1H-pyrrol-1-yl}methyl)-2-pyridinamin [German] [ACD/IUPAC Name]
6-((2-(2-chlorophenyl)-5-(4-(pyrimidin-5-yloxy)phenyl)-1H-pyrrol-1-yl)methyl)pyridin-2-amine

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

879 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 627.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.9±3.0 kJ/mol
Flash Point: 333.5±31.5 °C
Index of Refraction: 1.680
Molar Refractivity: 130.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 5.12
ACD/BCF (pH 5.5): 4335.68
ACD/KOC (pH 5.5): 13191.77
ACD/LogD (pH 7.4): 5.20
ACD/BCF (pH 7.4): 5281.28
ACD/KOC (pH 7.4): 16068.88
Polar Surface Area: 79 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 53.0±7.0 dyne/cm
Molar Volume: 345.7±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) =  5.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.35E-015  (Modified Grain method)
    Subcooled liquid VP: 5.41E-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):  0.0143
       log Kow used: 5.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.049313 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.488E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.85  (KowWin est)
  Log Kaw used:  -16.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0926
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5822  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9775  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5523
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5591
 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):  7.21E-010 Pa (5.41E-012 mm Hg)
  Log Koa (Koawin est  ): 22.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.16E+003 
       Octanol/air (Koa) model:  1.14E+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 = 177.0724 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.725 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  6.855E+006
      Log Koc:  6.836 

 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 = 3.802 (BCF = 6336)
       log Kow used: 5.85 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.335E+015  hours   (1.39E+014 days)
    Half-Life from Model Lake : 3.639E+016  hours   (1.516E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              91.39  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.63  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       1.34e-007       1.45         1000       
   Water     1.39            4.32e+003    1000       
   Soil      63.2            8.64e+003    1000       
   Sediment  35.4            3.89e+004    0          
     Persistence Time: 1.25e+004 hr

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