ChemSpider 2D Image | 2-chloro-N-quinolin-5-ylacetamide | C11H9ClN2O

2-chloro-N-quinolin-5-ylacetamide

  • Molecular FormulaC11H9ClN2O
  • Average mass220.655 Da
  • Monoisotopic mass220.040344 Da
  • ChemSpider ID748181

More details:

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

121221-08-7 [RN]
2-Chloro-N-(5-quinoléinyl)acétamide [French] [ACD/IUPAC Name]
2-Chloro-N-(5-quinolinyl)acetamide [ACD/IUPAC Name]
2-Chloro-N-(quinolin-5-yl)acetamide
2-chloro-N-quinolin-5-ylacetamide
Acetamide, 2-chloro-N-5-quinolinyl- [ACD/Index Name]
N-(5-Chinolinyl)-2-chloracetamid [German] [ACD/IUPAC Name]
2-chloro-N-5-quinolinylacetamide
2-Chloro-N-quinolin-5-yl-acetamide
Acetamide,2-chloro-N-5-quinolinyl-
More...

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

BAS 01516987 [DBID]
MLS000567559 [DBID]
SMR000176969 [DBID]
ZINC00411419 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 460.4±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.1±3.0 kJ/mol
    Flash Point: 232.3±23.2 °C
    Index of Refraction: 1.685
    Molar Refractivity: 61.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.26
    ACD/LogD (pH 5.5): 1.61
    ACD/BCF (pH 5.5): 9.62
    ACD/KOC (pH 5.5): 172.89
    ACD/LogD (pH 7.4): 1.63
    ACD/BCF (pH 7.4): 10.22
    ACD/KOC (pH 7.4): 183.65
    Polar Surface Area: 42 Å2
    Polarizability: 24.3±0.5 10-24cm3
    Surface Tension: 59.3±3.0 dyne/cm
    Molar Volume: 161.2±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-007  (Modified Grain method)
    Subcooled liquid VP: 3.93E-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):  935.1
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3949.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.130E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -10.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.774
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7413
   Biowin2 (Non-Linear Model)     :   0.6712
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4842  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6342  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2821
   Biowin6 (MITI Non-Linear Model):   0.0796
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2930
 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):  0.000524 Pa (3.93E-006 mm Hg)
  Log Koa (Koawin est  ): 12.774
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00573 
       Octanol/air (Koa) model:  1.46 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.171 
       Mackay model           :  0.314 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.1345 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.731 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.243 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4995
      Log Koc:  3.699 

 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 = 0.709 (BCF = 5.114)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.128E+009  hours   (1.304E+008 days)
    Half-Life from Model Lake : 3.413E+010  hours   (1.422E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       3.59e-006       3.46         1000       
   Water     26.3            900          1000       
   Soil      73.6            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.34e+003 hr

    Click to predict properties on the Chemicalize site


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