ChemSpider 2D Image | acetamide, N-[2,3,4,4a-tetrahydro-2',6'-dihydroxy-3-(4-methoxyphenyl)-4'-oxospiro[1H-pyrazino[1,2-a]quinoline-5(6H),5'(4'H)-pyrimidin]-8-yl]- | C24H25N5O5

acetamide, N-[2,3,4,4a-tetrahydro-2',6'-dihydroxy-3-(4-methoxyphenyl)-4'-oxospiro[1H-pyrazino[1,2-a]quinoline-5(6H),5'(4'H)-pyrimidin]-8-yl]-

  • Molecular FormulaC24H25N5O5
  • Average mass463.486 Da
  • Monoisotopic mass463.185577 Da
  • ChemSpider ID4082284

More details:

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

Acetamide, N-[1',2,3,3',4,4',4a,6'-octahydro-3-(4-methoxyphenyl)-2',4',6'-trioxospiro[1H-pyrazino[1,2-a]quinoline-5(6H),5'(2'H)-pyrimidin]-8-yl]- [ACD/Index Name]
acetamide, N-[2,3,4,4a-tetrahydro-2',6'-dihydroxy-3-(4-methoxyphenyl)-4'-oxospiro[1H-pyrazino[1,2-a]quinoline-5(6H),5'(4'H)-pyrimidin]-8-yl]-
N-[3-(4-Methoxyphenyl)-2',4',6'-trioxo-1',2,3,3',4,4',4a,6'-octahydro-1H,2'H,6H-spiro[pyrazino[1,2-a]quinoline-5,5'-pyrimidin]-8-yl]acetamide [ACD/IUPAC Name]
896675-19-7 [RN]
N-[2',6'-dihydroxy-3-(4-methoxyphenyl)-4'-oxo-2,3,4,4a-tetrahydro-1H,4'H,6H-spiro[pyrazino[1,2-a]quinoline-5,5'-pyrimidin]-8-yl]acetamide
N-[3'-(4-methoxyphenyl)-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-8'-yl]acetamide

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.692
    Molar Refractivity: 121.8±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 1.24
    ACD/LogD (pH 5.5): 1.24
    ACD/BCF (pH 5.5): 4.13
    ACD/KOC (pH 5.5): 73.78
    ACD/LogD (pH 7.4): 1.57
    ACD/BCF (pH 7.4): 8.89
    ACD/KOC (pH 7.4): 158.66
    Polar Surface Area: 120 Å2
    Polarizability: 48.3±0.5 10-24cm3
    Surface Tension: 75.6±5.0 dyne/cm
    Molar Volume: 317.8±5.0 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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  866.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.48E-022  (Modified Grain method)
    Subcooled liquid VP: 4.86E-018 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):  40.37
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5588 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.432E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -24.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.524
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3292
   Biowin2 (Non-Linear Model)     :   0.0144
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2660  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6636  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3727
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3072
 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):  6.48E-016 Pa (4.86E-018 mm Hg)
  Log Koa (Koawin est  ): 26.524
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.63E+009 
       Octanol/air (Koa) model:  8.2E+013 
   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 = 325.1738 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.683 Min
   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    :  6.84E+004
      Log Koc:  4.835 

 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 = 0.636 (BCF = 4.325)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.02E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.136E+023  hours   (1.306E+022 days)
    Half-Life from Model Lake : 3.421E+024  hours   (1.425E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       1.32e-008       0.789        1000       
   Water     30.8            4.32e+003    1000       
   Soil      69.2            8.64e+003    1000       
   Sediment  0.0953          3.89e+004    0          
     Persistence Time: 2.43e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement