ChemSpider 2D Image | 4'-Amino-6'-anilino-4,4,6,8-tetramethyl-5,6-dihydro-4H,5'H-spiro[pyrrolo[3,2,1-ij]quinoline-1,2'-[1,3,5]triazin]-2-one | C23H26N6O

4'-Amino-6'-anilino-4,4,6,8-tetramethyl-5,6-dihydro-4H,5'H-spiro[pyrrolo[3,2,1-ij]quinoline-1,2'-[1,3,5]triazin]-2-one

  • Molecular FormulaC23H26N6O
  • Average mass402.492 Da
  • Monoisotopic mass402.216797 Da
  • ChemSpider ID2230203

More details:

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

4'-Amino-6'-anilino-4,4,6,8-tetramethyl-5,6-dihydro-4H,5'H-spiro[pyrrolo[3,2,1-ij]quinoline-1,2'-[1,3,5]triazin]-2-one [ACD/IUPAC Name]
Spiro[4H-pyrrolo[3,2,1-ij]quinoline-1(2H),2'(5'H)-[1,3,5]triazin]-2-one, 4'-amino-5,6-dihydro-4,4,6,8-tetramethyl-6'-(phenylamino)- [ACD/Index Name]
4'-amino-4,4,6,8-tetramethyl-6'-(phenylamino)-5,6-dihydro-4H,5'H-spiro[pyrrolo[3,2,1-ij]quinoline-1,2'-[1,3,5]triazin]-2-one
4'-imino-4,4,6,8-tetramethyl-6'-(phenylimino)-5,6-dihydrospiro[pyrrolo[3,2,1-ij]quinoline-1,2'-[1,3,5]triazinan]-2(4H)-one
669719-73-7 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 583.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.2±3.0 kJ/mol
    Flash Point: 306.4±32.9 °C
    Index of Refraction: 1.721
    Molar Refractivity: 115.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.78
    ACD/LogD (pH 5.5): 2.74
    ACD/BCF (pH 5.5): 63.99
    ACD/KOC (pH 5.5): 601.55
    ACD/LogD (pH 7.4): 2.93
    ACD/BCF (pH 7.4): 99.35
    ACD/KOC (pH 7.4): 933.90
    Polar Surface Area: 95 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 55.5±7.0 dyne/cm
    Molar Volume: 291.0±7.0 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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-015  (Modified Grain method)
    Subcooled liquid VP: 2.55E-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):  23.93
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.847 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Triazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.27E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.370E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -16.421  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4019
   Biowin2 (Non-Linear Model)     :   0.0820
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5686  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9250  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2709
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9398
 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):  3.4E-010 Pa (2.55E-012 mm Hg)
  Log Koa (Koawin est  ): 18.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82E+003 
       Octanol/air (Koa) model:  1.82E+006 
   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 = 145.0131 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.885 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    :  9.329E+005
      Log Koc:  5.970 

 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 = 1.186 (BCF = 15.34)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  9.27E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.267E+015  hours   (5.28E+013 days)
    Half-Life from Model Lake : 1.382E+016  hours   (5.76E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       2.02e-006       1.77         1000       
   Water     13.1            4.32e+003    1000       
   Soil      86.8            8.64e+003    1000       
   Sediment  0.107           3.89e+004    0          
     Persistence Time: 4.51e+003 hr

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