ChemSpider 2D Image | 4-(4-{1-[(6-Amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)-1H-pyrrol-2-yl}phenoxy)butanenitrile | C26H23ClN4O

4-(4-{1-[(6-Amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)-1H-pyrrol-2-yl}phenoxy)butanenitrile

  • Molecular FormulaC26H23ClN4O
  • Average mass442.940 Da
  • Monoisotopic mass442.156036 Da
  • ChemSpider ID9893908

More details:

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

4-(4-{1-[(6-Amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)-1H-pyrrol-2-yl}phenoxy)butanenitrile [ACD/IUPAC Name]
4-(4-{1-[(6-Amino-2-pyridinyl)méthyl]-5-(2-chlorophényl)-1H-pyrrol-2-yl}phénoxy)butanenitrile [French] [ACD/IUPAC Name]
4-(4-{1-[(6-Amino-2-pyridinyl)methyl]-5-(2-chlorphenyl)-1H-pyrrol-2-yl}phenoxy)butannitril [German] [ACD/IUPAC Name]
4-(4-{1-[(6-aminopyridin-2-yl)methyl]-5-(2-chlorophenyl)-1H-pyrrol-2-yl}phenoxy)butanenitrile
Butanenitrile, 4-[4-[1-[(6-amino-2-pyridinyl)methyl]-5-(2-chlorophenyl)-1H-pyrrol-2-yl]phenoxy]- [ACD/Index Name]
4-(4-(1-((6-aminopyridin-2-yl)methyl)-5-(2-chlorophenyl)-1H-pyrrol-2-yl)phenoxy)butanenitrile

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

625 [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: 637.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.2±3.0 kJ/mol
Flash Point: 339.3±31.5 °C
Index of Refraction: 1.632
Molar Refractivity: 129.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 5.47
ACD/BCF (pH 5.5): 8084.17
ACD/KOC (pH 5.5): 20611.06
ACD/LogD (pH 7.4): 5.56
ACD/BCF (pH 7.4): 9837.85
ACD/KOC (pH 7.4): 25082.19
Polar Surface Area: 77 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 48.7±7.0 dyne/cm
Molar Volume: 361.6±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) =  5.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.73E-015  (Modified Grain method)
    Subcooled liquid VP: 6.13E-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):  0.007764
       log Kow used: 5.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20187 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.304E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.93  (KowWin est)
  Log Kaw used:  -16.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4048
   Biowin2 (Non-Linear Model)     :   0.1246
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5241  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9281  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3244
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1949
 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):  8.17E-010 Pa (6.13E-012 mm Hg)
  Log Koa (Koawin est  ): 22.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.67E+003 
       Octanol/air (Koa) model:  3.73E+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 = 195.9577 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.655 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    :  6.36E+006
      Log Koc:  6.803 

 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 = 3.865 (BCF = 7322)
       log Kow used: 5.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.994E+014  hours   (3.748E+013 days)
    Half-Life from Model Lake : 9.812E+015  hours   (4.088E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              91.83  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.06  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       4.21e-007       1.31         1000       
   Water     1.28            4.32e+003    1000       
   Soil      61.8            8.64e+003    1000       
   Sediment  36.9            3.89e+004    0          
     Persistence Time: 1.28e+004 hr

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