ChemSpider 2D Image | MFCD01848008 | C21H24N4O2

MFCD01848008

  • Molecular FormulaC21H24N4O2
  • Average mass364.441 Da
  • Monoisotopic mass364.189911 Da
  • ChemSpider ID2148043

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

2-(3-Oxo-1,2,3,4-tetrahydro-2-chinoxalinyl)-N-[4-(1-piperidinyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-(3-OXO-1,2,3,4-TETRAHYDRO-2-QUINOXALINYL)-N-(4-(1-PIPERIDINYL)PHENYL)ACETAMIDE
2-(3-Oxo-1,2,3,4-tetrahydro-2-quinoxalinyl)-N-[4-(1-piperidinyl)phenyl]acetamide [ACD/IUPAC Name]
2-(3-Oxo-1,2,3,4-tétrahydro-2-quinoxalinyl)-N-[4-(1-pipéridinyl)phényl]acétamide [French] [ACD/IUPAC Name]
2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)-N-[4-(piperidin-1-yl)phenyl]acetamide
2-Quinoxalineacetamide, 1,2,3,4-tetrahydro-3-oxo-N-[4-(1-piperidinyl)phenyl]- [ACD/Index Name]
MFCD01848008
2-(3-oxo(1,2,4-trihydroquinoxalin-2-yl))-N-(4-piperidylphenyl)acetamide
2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)-N-(4-(piperidin-1-yl)phenyl)acetamide
2-(3-Oxo-1,2,3,4-tetrahydro-quinoxalin-2-yl)-N-(4-piperidin-1-yl-phenyl)-acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01124258 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 690.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.2±3.0 kJ/mol
Flash Point: 371.6±30.1 °C
Index of Refraction: 1.621
Molar Refractivity: 104.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 17.89
ACD/KOC (pH 5.5): 210.00
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 44.93
ACD/KOC (pH 7.4): 527.33
Polar Surface Area: 73 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 295.6±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-014  (Modified Grain method)
    Subcooled liquid VP: 1.14E-011 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):  22.7
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3259 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.17E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.373E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -14.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.176
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5553
   Biowin2 (Non-Linear Model)     :   0.2862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8956  (months      )
   Biowin4 (Primary Survey Model) :   3.3364  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1351
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9504
 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-009 Pa (1.14E-011 mm Hg)
  Log Koa (Koawin est  ): 17.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E+003 
       Octanol/air (Koa) model:  3.68E+004 
   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 = 180.0927 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.713 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    :  7.294E+004
      Log Koc:  4.863 

 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 = 1.417 (BCF = 26.14)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  9.17E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.219E+013  hours   (5.079E+011 days)
    Half-Life from Model Lake :  1.33E+014  hours   (5.54E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       7.38e-005       1.43         1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  0.174           1.3e+004     0          
     Persistence Time: 2.55e+003 hr




                    

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