ChemSpider 2D Image | 2'-Amino-1'-(dimethylamino)-7',7'-dimethyl-2,5'-dioxo-1-propyl-1,2,5',6',7',8'-hexahydro-1'H-spiro[indole-3,4'-quinoline]-3'-carbonitrile | C24H29N5O2

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

  • Molecular FormulaC24H29N5O2
  • Average mass419.519 Da
  • Monoisotopic mass419.232117 Da
  • ChemSpider ID4459527

More details:

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

2'-Amino-1'-(dimethylamino)-7',7'-dimethyl-2,5'-dioxo-1-propyl-1,2,5',6',7',8'-hexahydro-1'H-spiro[indole-3,4'-quinoline]-3'-carbonitril [German] [ACD/IUPAC Name]
2'-Amino-1'-(dimethylamino)-7',7'-dimethyl-2,5'-dioxo-1-propyl-1,2,5',6',7',8'-hexahydro-1'H-spiro[indole-3,4'-quinoline]-3'-carbonitrile [ACD/IUPAC Name]
2'-Amino-1'-(diméthylamino)-7',7'-diméthyl-2,5'-dioxo-1-propyl-1,2,5',6',7',8'-hexahydro-1'H-spiro[indole-3,4'-quinoline]-3'-carbonitrile [French] [ACD/IUPAC Name]
Spiro[3H-indole-3,4'(1'H)-quinoline]-3'-carbonitrile, 2'-amino-1'-(dimethylamino)-1,2,5',6',7',8'-hexahydro-7',7'-dimethyl-2,5'-dioxo-1-propyl- [ACD/Index Name]
2-amino-1-(dimethylamino)-7,7-dimethyl-5,12-dioxo-11-propylspiro[1,4,6,7,8-pentahydroquinoline-4,3'-indoline]-3-carbonitrile

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

A3882/0165022 [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: 678.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.5±3.0 kJ/mol
Flash Point: 363.9±34.3 °C
Index of Refraction: 1.651
Molar Refractivity: 118.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 686.50
ACD/KOC (pH 5.5): 3681.44
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 720.55
ACD/KOC (pH 7.4): 3864.01
Polar Surface Area: 94 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 63.8±5.0 dyne/cm
Molar Volume: 324.1±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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-013  (Modified Grain method)
    Subcooled liquid VP: 6.91E-011 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):  468.5
       log Kow used: 0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.64E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.203E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -17.404  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.904
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8578
   Biowin2 (Non-Linear Model)     :   0.8316
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7132  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0969  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1218
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5825
 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):  9.21E-009 Pa (6.91E-011 mm Hg)
  Log Koa (Koawin est  ): 17.904
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  326 
       Octanol/air (Koa) model:  1.97E+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 = 243.8088 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.526 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    :  7455
      Log Koc:  3.872 

 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: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  9.64E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.244E+016  hours   (5.183E+014 days)
    Half-Life from Model Lake : 1.357E+017  hours   (5.655E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.92e-008       0.974        1000       
   Water     51.6            4.32e+003    1000       
   Soil      48.3            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.57e+003 hr

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