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Search term: MF = 'C_{24}H_{27}N_{3}O_{4}'

ChemSpider 2D Image | 2-(1-Benzoyl-3-oxodecahydro-2-quinoxalinyl)-N-(3-methoxyphenyl)acetamide | C24H27N3O4

2-(1-Benzoyl-3-oxodecahydro-2-quinoxalinyl)-N-(3-methoxyphenyl)acetamide

  • Molecular FormulaC24H27N3O4
  • Average mass421.489 Da
  • Monoisotopic mass421.200165 Da
  • ChemSpider ID2242077

More details:






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

2-(1-Benzoyl-3-oxodecahydro-2-chinoxalinyl)-N-(3-methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-(1-Benzoyl-3-oxodecahydro-2-quinoxalinyl)-N-(3-methoxyphenyl)acetamide [ACD/IUPAC Name]
2-(1-Benzoyl-3-oxodécahydro-2-quinoxalinyl)-N-(3-méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
2-(1-Benzoyl-3-oxodecahydroquinoxalin-2-yl)-N-(3-methoxyphenyl)acetamide
2-Quinoxalineacetamide, 1-benzoyldecahydro-N-(3-methoxyphenyl)-3-oxo- [ACD/Index Name]
1008034-00-1 [RN]
2-(1-benzoyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl)-N-(3-methoxyphenyl)acetamide
N-(3-methoxyphenyl)-2-[3-oxo-1-(phenylcarbonyl)decahydroquinoxalin-2-yl]acetamide
N-(3-methoxyphenyl)-2-[4-oxo-2-(phenylcarbonyl)-2,5-diazabicyclo[4.4.0]dec-3-yl]acetamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 725.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 105.9±3.0 kJ/mol
Flash Point: 392.3±31.5 °C
Index of Refraction: 1.600
Molar Refractivity: 116.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.27
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 22.04
ACD/KOC (pH 5.5): 318.46
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 22.04
ACD/KOC (pH 7.4): 318.46
Polar Surface Area: 88 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 341.6±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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  681.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.66E-016  (Modified Grain method)
    Subcooled liquid VP: 5.1E-013 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):  206
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.174 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.47E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.255E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -16.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.958
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4373
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0690  (months      )
   Biowin4 (Primary Survey Model) :   3.9379  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2733
   Biowin6 (MITI Non-Linear Model):   0.0273
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7455
 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):  6.8E-011 Pa (5.1E-013 mm Hg)
  Log Koa (Koawin est  ): 17.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.41E+004 
       Octanol/air (Koa) model:  2.23E+005 
   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 = 215.7606 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 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    :  418.6
      Log Koc:  2.622 

 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 = 0.236 (BCF = 1.723)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.47E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.689E+015  hours   (1.12E+014 days)
    Half-Life from Model Lake : 2.934E+016  hours   (1.222E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       1.75e-005       1.19         1000       
   Water     40.1            1.44e+003    1000       
   Soil      59.9            2.88e+003    1000       
   Sediment  0.0909          1.3e+004     0          
     Persistence Time: 1.36e+003 hr




                    

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