ChemSpider 2D Image | PHENYLAMINOIMIDAZO(1,2-ALPHA)PYRIDINE | C20H14Cl2N4O3S

PHENYLAMINOIMIDAZO(1,2-α)PYRIDINE

  • Molecular FormulaC20H14Cl2N4O3S
  • Average mass461.321 Da
  • Monoisotopic mass460.016357 Da
  • ChemSpider ID4487759

More details:

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

4-{[6-(2,6-Dichlorbenzoyl)imidazo[1,2-a]pyridin-2-yl]amino}benzolsulfonamid [German] [ACD/IUPAC Name]
4-{[6-(2,6-Dichlorobenzoyl)imidazo[1,2-a]pyridin-2-yl]amino}benzenesulfonamide [ACD/IUPAC Name]
4-{[6-(2,6-Dichlorobenzoyl)imidazo[1,2-a]pyridin-2-yl]amino}benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-[[6-(2,6-dichlorobenzoyl)imidazo[1,2-a]pyridin-2-yl]amino]- [ACD/Index Name]
PHENYLAMINOIMIDAZO(1,2-α)PYRIDINE
4-({6-[(2,6-dichlorophenyl)carbonyl]imidazo[1,2-a]pyridin-2-yl}amino)benzene-1-sulfonamide
4-{[6-(2,6-dichlorobenzoyl)imidazo[1,2-a]pyridin-2-yl]amino}benzene-1-sulfonamide

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.723
Molar Refractivity: 116.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 119.74
ACD/KOC (pH 5.5): 787.20
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 342.67
ACD/KOC (pH 7.4): 2252.76
Polar Surface Area: 115 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 64.8±7.0 dyne/cm
Molar Volume: 293.5±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-015  (Modified Grain method)
    Subcooled liquid VP: 1.74E-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):  0.6145
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.95393 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.84E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.065E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -17.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0638
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6091  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7209  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5975
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6879
 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):  2.32E-010 Pa (1.74E-012 mm Hg)
  Log Koa (Koawin est  ): 21.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E+004 
       Octanol/air (Koa) model:  6.65E+008 
   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 = 232.2124 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.553 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    :  1.969E+004
      Log Koc:  4.294 

 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 = 1.447 (BCF = 28)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  6.84E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.838E+016  hours   (7.66E+014 days)
    Half-Life from Model Lake : 2.006E+017  hours   (8.357E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       1.25e-007       1.11         1000       
   Water     4.18            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.3             3.89e+004    0          
     Persistence Time: 8.01e+003 hr

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