ChemSpider 2D Image | 2-(2,4'-Dioxo-3',4'-dihydro-1'H-spiro[indole-3,2'-quinazolin]-1(2H)-yl)-N,N-diethylacetamide | C21H22N4O3

2-(2,4'-Dioxo-3',4'-dihydro-1'H-spiro[indole-3,2'-quinazolin]-1(2H)-yl)-N,N-diethylacetamide

  • Molecular FormulaC21H22N4O3
  • Average mass378.424 Da
  • Monoisotopic mass378.169189 Da
  • ChemSpider ID2749511

More details:






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

2-(2,4'-Dioxo-3',4'-dihydro-1'H-spiro[indole-3,2'-quinazolin]-1(2H)-yl)-N,N-diethylacetamid [German] [ACD/IUPAC Name]
2-(2,4'-Dioxo-3',4'-dihydro-1'H-spiro[indole-3,2'-quinazolin]-1(2H)-yl)-N,N-diethylacetamide [ACD/IUPAC Name]
2-(2,4'-Dioxo-3',4'-dihydro-1'H-spiro[indole-3,2'-quinazolin]-1(2H)-yl)-N,N-diéthylacétamide [French] [ACD/IUPAC Name]
361465-02-3 [RN]
N,N-Diethyl-3′,4′-dihydro-2,4′-dioxospiro[3H-indole-3,2′(1′H)-quinazoline]-1(2H)-acetamide
Spiro[3H-indole-3,2'(1'H)-quinazoline]-1(2H)-acetamide, N,N-diethyl-3',4'-dihydro-2,4'-dioxo- [ACD/Index Name]
2-(2',4-dioxospiro[1,3-dihydroquinazoline-2,3'-indole]-1'-yl)-N,N-diethylacetamide
2-(4,12-dioxospiro[1,2,3-trihydroquinazoline-2,3'-indoline]-11-yl)-N,N-diethylacetamide
2-{2,4'-dioxo-1,2,3',4'-tetrahydro-1'H-spiro[indole-3,2'-quinazoline]-1-yl}-N,N-diethylacetamide
c21h22n4o3
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2395/0101386 [DBID]
ChemDiv1_012196 [DBID]
EU-0085994 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 751.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.5±3.0 kJ/mol
Flash Point: 408.3±32.9 °C
Index of Refraction: 1.676
Molar Refractivity: 104.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.91
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.59
ACD/KOC (pH 5.5): 175.51
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.59
ACD/KOC (pH 7.4): 175.51
Polar Surface Area: 82 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 67.5±5.0 dyne/cm
Molar Volume: 277.8±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) =  0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-014  (Modified Grain method)
    Subcooled liquid VP: 7.41E-012 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):  671.8
       log Kow used: 0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  864.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.117E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.93  (KowWin est)
  Log Kaw used:  -14.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.011
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7802
   Biowin2 (Non-Linear Model)     :   0.8888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8532  (months      )
   Biowin4 (Primary Survey Model) :   3.6562  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0909
   Biowin6 (MITI Non-Linear Model):   0.0136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3242
 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):  9.88E-010 Pa (7.41E-012 mm Hg)
  Log Koa (Koawin est  ): 15.011
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.04E+003 
       Octanol/air (Koa) model:  252 
   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 =  85.1477 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.507 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    :  3874
      Log Koc:  3.588 

 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: 0.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.611E+012  hours   (2.338E+011 days)
    Half-Life from Model Lake : 6.121E+013  hours   (2.55E+012 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       0.000511        3.01         1000       
   Water     44.1            1.44e+003    1000       
   Soil      55.8            2.88e+003    1000       
   Sediment  0.093           1.3e+004     0          
     Persistence Time: 1.27e+003 hr




                    

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