ChemSpider 2D Image | 2'-Amino-1'-(4-ethylphenyl)-5,7',7'-trimethyl-2,5'-dioxo-1,2,5',6',7',8'-hexahydro-1'H-spiro[indole-3,4'-quinoline]-3'-carbonitrile | C28H28N4O2

2'-Amino-1'-(4-ethylphenyl)-5,7',7'-trimethyl-2,5'-dioxo-1,2,5',6',7',8'-hexahydro-1'H-spiro[indole-3,4'-quinoline]-3'-carbonitrile

  • Molecular FormulaC28H28N4O2
  • Average mass452.547 Da
  • Monoisotopic mass452.221222 Da
  • ChemSpider ID4098301

More details:

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

2'-Amino-1'-(4-ethylphenyl)-5,7',7'-trimethyl-2,5'-dioxo-1,2,5',6',7',8'-hexahydro-1'H-spiro[indole-3,4'-quinoline]-3'-carbonitril [German] [ACD/IUPAC Name]
2'-Amino-1'-(4-ethylphenyl)-5,7',7'-trimethyl-2,5'-dioxo-1,2,5',6',7',8'-hexahydro-1'H-spiro[indole-3,4'-quinoline]-3'-carbonitrile [ACD/IUPAC Name]
2'-Amino-1'-(4-éthylphényl)-5,7',7'-triméthyl-2,5'-dioxo-1,2,5',6',7',8'-hexahydro-1'H-spiro[indole-3,4'-quinoline]-3'-carbonitrile [French] [ACD/IUPAC Name]
696646-75-0 [RN]
Spiro[3H-indole-3,4'(1'H)-quinoline]-3'-carbonitrile, 2'-amino-1'-(4-ethylphenyl)-1,2,5',6',7',8'-hexahydro-5,7',7'-trimethyl-2,5'-dioxo- [ACD/Index Name]
2-amino-1-(4-ethylphenyl)-7,7,15-trimethyl-5,12-dioxospiro[1,4,6,7,8-pentahydroquinoline-4,3'-indoline]-3-carbonitrile

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

A3466/0146974 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 723.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.7±3.0 kJ/mol
Flash Point: 391.4±32.9 °C
Index of Refraction: 1.677
Molar Refractivity: 129.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.65
ACD/LogD (pH 5.5): 5.22
ACD/BCF (pH 5.5): 5487.11
ACD/KOC (pH 5.5): 16485.33
ACD/LogD (pH 7.4): 5.23
ACD/BCF (pH 7.4): 5531.11
ACD/KOC (pH 7.4): 16617.52
Polar Surface Area: 99 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 66.0±5.0 dyne/cm
Molar Volume: 344.4±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16E-016  (Modified Grain method)
    Subcooled liquid VP: 4.64E-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):  0.4587
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4151 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.400E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -16.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.127
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7461
   Biowin2 (Non-Linear Model)     :   0.5149
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2357  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6242  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1505
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3300
 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):  6.19E-011 Pa (4.64E-013 mm Hg)
  Log Koa (Koawin est  ): 20.127
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.85E+004 
       Octanol/air (Koa) model:  3.29E+007 
   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 = 122.9817 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.044 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.108750 E-17 cm3/molecule-sec
      Half-Life =     0.543 Days (at 7E11 mol/cm3)
      Half-Life =     13.043 Hrs
   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    :  1.133E+005
      Log Koc:  5.054 

 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 = 2.213 (BCF = 163.2)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.132E+015  hours   (4.718E+013 days)
    Half-Life from Model Lake : 1.235E+016  hours   (5.147E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       8.13e-006       1.8          1000       
   Water     4.31            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  1.02            3.89e+004    0          
     Persistence Time: 7.91e+003 hr

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