ChemSpider 2D Image | 2-Chloro-6-(4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}-1-piperidinyl)isonicotinamide | C17H18Cl3N5O2

2-Chloro-6-(4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}-1-piperidinyl)isonicotinamide

  • Molecular FormulaC17H18Cl3N5O2
  • Average mass430.716 Da
  • Monoisotopic mass429.052612 Da
  • ChemSpider ID9387653

More details:

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

2-Chlor-6-(4-{[(3,4-dichlor-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}-1-piperidinyl)isonicotinamid [German] [ACD/IUPAC Name]
2-Chloro-6-(4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}-1-piperidinyl)isonicotinamide [ACD/IUPAC Name]
2-Chloro-6-(4-{[(3,4-dichloro-5-méthyl-1H-pyrrol-2-yl)carbonyl]amino}-1-pipéridinyl)isonicotinamide [French] [ACD/IUPAC Name]
2-Chloro-6-(4-{[(3,4-Dichloro-5-Methyl-1h-Pyrrol-2-Yl)carbonyl]amino}piperidin-1-Yl)pyridine-4-Carboxamide
4-Pyridinecarboxamide, 2-chloro-6-[4-[[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino]-1-piperidinyl]- [ACD/Index Name]
2-Chloro-6-(4-(3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamido)piperidin-1-yl)isonicotinamide
848500-72-1 [RN]

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

087 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 623.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.3±3.0 kJ/mol
Flash Point: 330.6±31.5 °C
Index of Refraction: 1.669
Molar Refractivity: 104.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 102.69
ACD/KOC (pH 5.5): 954.56
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 104.08
ACD/KOC (pH 7.4): 967.42
Polar Surface Area: 104 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 77.0±5.0 dyne/cm
Molar Volume: 278.8±5.0 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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.44E-015  (Modified Grain method)
    Subcooled liquid VP: 3.23E-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):  0.7023
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3092.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.583E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -17.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1104
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9753  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7659  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2666
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9435
 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):  4.31E-010 Pa (3.23E-012 mm Hg)
  Log Koa (Koawin est  ): 21.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.97E+003 
       Octanol/air (Koa) model:  2.78E+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 =  62.4281 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.056 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    :  7192
      Log Koc:  3.857 

 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 = 2.409 (BCF = 256.4)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.127E+015  hours   (2.136E+014 days)
    Half-Life from Model Lake : 5.593E+016  hours   (2.33E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       2.23e-007       4.11         1000       
   Water     4.01            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  1.91            3.89e+004    0          
     Persistence Time: 8.15e+003 hr

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