ChemSpider 2D Image | MFCD01848007 | C14H19N3O2

MFCD01848007

  • Molecular FormulaC14H19N3O2
  • Average mass261.320 Da
  • Monoisotopic mass261.147736 Da
  • ChemSpider ID2148239

More details:

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

2-Quinoxalineacetamide, N-butyl-1,2,3,4-tetrahydro-3-oxo- [ACD/Index Name]
MFCD01848007
N-Butyl-2-(3-oxo-1,2,3,4-tetrahydro-2-chinoxalinyl)acetamid [German] [ACD/IUPAC Name]
N-Butyl-2-(3-oxo-1,2,3,4-tetrahydro-2-quinoxalinyl)acetamide [ACD/IUPAC Name]
N-Butyl-2-(3-oxo-1,2,3,4-tétrahydro-2-quinoxalinyl)acétamide [French] [ACD/IUPAC Name]
N-butyl-2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetamide
355115-09-2 [RN]
N-butyl-2-(3-oxo(1,2,4-trihydroquinoxalin-2-yl))acetamide
N-Butyl-2-(3-oxo-1,2,3,4-tetrahydro-quinoxalin-2-yl)-acetamide
N-butyl-2-(3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetamide

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

BAS 01124257 [DBID]
MLS000103019 [DBID]
SMR000015498 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 549.7±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.0±3.0 kJ/mol
    Flash Point: 221.3±28.3 °C
    Index of Refraction: 1.528
    Molar Refractivity: 72.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.84
    ACD/LogD (pH 5.5): 1.27
    ACD/BCF (pH 5.5): 5.41
    ACD/KOC (pH 5.5): 116.34
    ACD/LogD (pH 7.4): 1.27
    ACD/BCF (pH 7.4): 5.43
    ACD/KOC (pH 7.4): 116.76
    Polar Surface Area: 70 Å2
    Polarizability: 28.6±0.5 10-24cm3
    Surface Tension: 39.1±3.0 dyne/cm
    Molar Volume: 234.4±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) =  0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-010  (Modified Grain method)
    Subcooled liquid VP: 1.28E-008 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):  3563
       log Kow used: 0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4462.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.052E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (KowWin est)
  Log Kaw used:  -11.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9181
   Biowin2 (Non-Linear Model)     :   0.9902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6766  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0423  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2737
   Biowin6 (MITI Non-Linear Model):   0.0844
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2131
 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):  1.71E-006 Pa (1.28E-008 mm Hg)
  Log Koa (Koawin est  ): 12.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76 
       Octanol/air (Koa) model:  0.895 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.7593 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.414 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  739.4
      Log Koc:  2.869 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.89 (estimated)

 Volatilization from Water:
    Henry LC:  5.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.817E+010  hours   (7.569E+008 days)
    Half-Life from Model Lake : 1.982E+011  hours   (8.257E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       6.93e-005       2.83         1000       
   Water     41.8            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

    Click to predict properties on the Chemicalize site


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