ChemSpider 2D Image | 6'-Amino-5-bromo-2-oxo-2'-propyl-1,1',2,2',3',8a'-hexahydro-7'H-spiro[indole-3,8'-isoquinoline]-5',7',7'-tricarbonitrile | C22H19BrN6O

6'-Amino-5-bromo-2-oxo-2'-propyl-1,1',2,2',3',8a'-hexahydro-7'H-spiro[indole-3,8'-isoquinoline]-5',7',7'-tricarbonitrile

  • Molecular FormulaC22H19BrN6O
  • Average mass463.330 Da
  • Monoisotopic mass462.080353 Da
  • ChemSpider ID3036538

More details:

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

6'-Amino-5-brom-2-oxo-2'-propyl-1,1',2,2',3',8a'-hexahydro-7'H-spiro[indole-3,8'-isoquinoline]-5',7',7'-tricarbonitril [German] [ACD/IUPAC Name]
6'-Amino-5-bromo-2-oxo-2'-propyl-1,1',2,2',3',8a'-hexahydro-7'H-spiro[indole-3,8'-isoquinoline]-5',7',7'-tricarbonitrile [ACD/IUPAC Name]
6'-Amino-5-bromo-2-oxo-2'-propyl-1,1',2,2',3',8a'-hexahydro-7'H-spiro[indole-3,8'-isoquinoline]-5',7',7'-tricarbonitrile [French] [ACD/IUPAC Name]
Spiro[3H-indole-3,8'(7'H)-isoquinoline]-5',7',7'-tricarbonitrile, 6'-amino-5-bromo-1,1',2,2',3',8'a-hexahydro-2-oxo-2'-propyl- [ACD/Index Name]
368838-92-0 [RN]
6'-amino-5-bromo-2-oxo-2'-propylspiro[1H-indole-3,8'-3,8a-dihydro-1H-isoquinoline]-5',7',7'-tricarbonitrile

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 806.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.9 mmHg at 25°C
    Enthalpy of Vaporization: 117.3±3.0 kJ/mol
    Flash Point: 441.6±34.3 °C
    Index of Refraction: 1.703
    Molar Refractivity: 112.7±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.28
    ACD/LogD (pH 5.5): 4.14
    ACD/BCF (pH 5.5): 770.24
    ACD/KOC (pH 5.5): 3758.21
    ACD/LogD (pH 7.4): 4.25
    ACD/BCF (pH 7.4): 997.77
    ACD/KOC (pH 7.4): 4868.37
    Polar Surface Area: 130 Å2
    Polarizability: 44.7±0.5 10-24cm3
    Surface Tension: 83.4±5.0 dyne/cm
    Molar Volume: 290.5±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) =  0.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  690.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-016  (Modified Grain method)
    Subcooled liquid VP: 3E-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):  134
       log Kow used: 0.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5337e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.110E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.82  (KowWin est)
  Log Kaw used:  -22.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.777
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1927
   Biowin2 (Non-Linear Model)     :   0.9829
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2483  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6729  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0316
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4610
 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):  4E-011 Pa (3E-013 mm Hg)
  Log Koa (Koawin est  ): 23.777
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5E+004 
       Octanol/air (Koa) model:  1.47E+011 
   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 = 209.2330 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.613 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.999525 E-17 cm3/molecule-sec
      Half-Life =     0.573 Days (at 7E11 mol/cm3)
      Half-Life =     13.755 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    :  8.146E+005
      Log Koc:  5.911 

 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: 0.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.668E+021  hours   (1.945E+020 days)
    Half-Life from Model Lake : 5.092E+022  hours   (2.122E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.53e-011       1.13         1000       
   Water     49.2            4.32e+003    1000       
   Soil      50.7            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 1.63e+003 hr

    Click to predict properties on the Chemicalize site


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