ChemSpider 2D Image | MFCD01530144 | C18H18ClN3O2

MFCD01530144

  • Molecular FormulaC18H18ClN3O2
  • Average mass343.807 Da
  • Monoisotopic mass343.108765 Da
  • ChemSpider ID2158872

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

2-Quinoxalineacetamide, N-(2-chlorophenyl)-1,2,3,4-tetrahydro-6,7-dimethyl-3-oxo- [ACD/Index Name]
MFCD01530144
N-(2-Chlorophenyl)-2-(6,7-dimethyl-3-oxo-1,2,3,4-tetrahydro-2-quinoxalinyl)acetamide [ACD/IUPAC Name]
N-(2-Chlorophényl)-2-(6,7-diméthyl-3-oxo-1,2,3,4-tétrahydro-2-quinoxalinyl)acétamide [French] [ACD/IUPAC Name]
N-(2-chlorophenyl)-2-(6,7-dimethyl-3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetamide
N-(2-Chlorphenyl)-2-(6,7-dimethyl-3-oxo-1,2,3,4-tetrahydro-2-chinoxalinyl)acetamid [German] [ACD/IUPAC Name]
2-(6,7-dimethyl-3-oxo(1,2,4-trihydroquinoxalin-2-yl))-N-(2-chlorophenyl)acetamide
319928-18-2 [RN]
N-(2-Chloro-phenyl)-2-(6,7-dimethyl-3-oxo-1,2,3,4-tetrahydro-quinoxalin-2-yl)-acetamide
N-(2-chlorophenyl)-2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00917989 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 619.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.9±3.0 kJ/mol
    Flash Point: 328.7±31.5 °C
    Index of Refraction: 1.617
    Molar Refractivity: 93.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.49
    ACD/LogD (pH 5.5): 3.12
    ACD/BCF (pH 5.5): 136.93
    ACD/KOC (pH 5.5): 1174.03
    ACD/LogD (pH 7.4): 3.12
    ACD/BCF (pH 7.4): 138.30
    ACD/KOC (pH 7.4): 1185.77
    Polar Surface Area: 70 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 50.3±3.0 dyne/cm
    Molar Volume: 267.9±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) =  2.39
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  592.73  (Adapted Stein & Brown method)
        Melting Pt (deg C):  255.92  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.45E-013  (Modified Grain method)
        Subcooled liquid VP: 1.14E-010 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):  61.78
           log Kow used: 2.39 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.40125 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.05E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.526E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.39  (KowWin est)
      Log Kaw used:  -12.685  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.075
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6973
       Biowin2 (Non-Linear Model)     :   0.6772
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8397  (months      )
       Biowin4 (Primary Survey Model) :   3.3518  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0149
       Biowin6 (MITI Non-Linear Model):   0.0043
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.2304
     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):  1.52E-008 Pa (1.14E-010 mm Hg)
      Log Koa (Koawin est  ): 15.075
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  197 
           Octanol/air (Koa) model:  292 
       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 = 130.8155 E-12 cm3/molecule-sec
          Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.981 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    :  1.515E+004
          Log Koc:  4.180 
    
     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 = 1.138 (BCF = 13.74)
           log Kow used: 2.39 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.05E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  2.15E+011  hours   (8.957E+009 days)
        Half-Life from Model Lake : 2.345E+012  hours   (9.772E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.82  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.72  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       0.000409        1.96         1000       
       Water     16.1            1.44e+003    1000       
       Soil      83.7            2.88e+003    1000       
       Sediment  0.113           1.3e+004     0          
         Persistence Time: 2.26e+003 hr
    
    
    
    
                        

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