ChemSpider 2D Image | 4,5,7-Trichloro-2-quinolinecarboxamide | C10H5Cl3N2O

4,5,7-Trichloro-2-quinolinecarboxamide

  • Molecular FormulaC10H5Cl3N2O
  • Average mass275.518 Da
  • Monoisotopic mass273.946747 Da
  • ChemSpider ID6417945

More details:






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

2-Quinolinecarboxamide, 4,5,7-trichloro- [ACD/Index Name]
4,5,7-Trichlor-2-chinolincarboxamid [German] [ACD/IUPAC Name]
4,5,7-Trichloro-2-quinoléinecarboxamide [French] [ACD/IUPAC Name]
4,5,7-Trichloro-2-quinolinecarboxamide [ACD/IUPAC Name]

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

AE-641/05537023 [DBID]
ZINC06925586 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 443.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 222.1±28.7 °C
Index of Refraction: 1.694
Molar Refractivity: 65.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 127.09
ACD/KOC (pH 5.5): 1116.20
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 127.09
ACD/KOC (pH 7.4): 1116.20
Polar Surface Area: 56 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 65.4±3.0 dyne/cm
Molar Volume: 171.3±3.0 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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.66E-008  (Modified Grain method)
    Subcooled liquid VP: 1.5E-006 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):  18.71
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1188.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.092E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -11.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2793
   Biowin2 (Non-Linear Model)     :   0.0139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9163  (months      )
   Biowin4 (Primary Survey Model) :   3.1596  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0623
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2249
 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):  0.0002 Pa (1.5E-006 mm Hg)
  Log Koa (Koawin est  ): 14.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.015 
       Octanol/air (Koa) model:  151 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.351 
       Mackay model           :  0.545 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6693 E-12 cm3/molecule-sec
      Half-Life =     4.007 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    48.084 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.448 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2535
      Log Koc:  3.404 

 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 = 1.967 (BCF = 92.73)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.451E+009  hours   (3.521E+008 days)
    Half-Life from Model Lake : 9.219E+010  hours   (3.841E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       9.56e-007       96.2         1000       
   Water     9.27            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.722           1.3e+004     0          
     Persistence Time: 2.82e+003 hr




                    

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