ChemSpider 2D Image | 2-[2'-Amino-3'-cyano-1'-(dimethylamino)-7',7'-dimethyl-2,5'-dioxo-5',6',7',8'-tetrahydro-1'H-spiro[indole-3,4'-quinolin]-1(2H)-yl]-N-(2-methyl-2-propanyl)acetamide | C27H34N6O3

2-[2'-Amino-3'-cyano-1'-(dimethylamino)-7',7'-dimethyl-2,5'-dioxo-5',6',7',8'-tetrahydro-1'H-spiro[indole-3,4'-quinolin]-1(2H)-yl]-N-(2-methyl-2-propanyl)acetamide

  • Molecular FormulaC27H34N6O3
  • Average mass490.597 Da
  • Monoisotopic mass490.269226 Da
  • ChemSpider ID4466439

More details:

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

2-[2'-Amino-3'-cyan-1'-(dimethylamino)-7',7'-dimethyl-2,5'-dioxo-5',6',7',8'-tetrahydro-1'H-spiro[indole-3,4'-quinolin]-1(2H)-yl]-N-(2-methyl-2-propanyl)acetamid [German] [ACD/IUPAC Name]
2-[2'-Amino-3'-cyano-1'-(dimethylamino)-7',7'-dimethyl-2,5'-dioxo-5',6',7',8'-tetrahydro-1'H-spiro[indole-3,4'-quinolin]-1(2H)-yl]-N-(2-methyl-2-propanyl)acetamide [ACD/IUPAC Name]
2-[2'-Amino-3'-cyano-1'-(diméthylamino)-7',7'-diméthyl-2,5'-dioxo-5',6',7',8'-tétrahydro-1'H-spiro[indole-3,4'-quinolin]-1(2H)-yl]-N-(2-méthyl-2-propanyl)acétamide [French] [ACD/IUPAC Name]
Spiro[3H-indole-3,4'(1'H)-quinoline]-1(2H)-acetamide, 2'-amino-3'-cyano-1'-(dimethylamino)-N-(1,1-dimethylethyl)-5',6',7',8'-tetrahydro-7',7'-dimethyl-2,5'-dioxo- [ACD/Index Name]
2-[2-amino-1-(dimethylamino)-3-cyano-7,7-dimethyl-5,12-dioxospiro[1,4,6,7,8-pentahydroquinoline-4,3'-indoline]-11-yl]-N-(tert-butyl)acetamide
2-[2'-amino-3'-cyano-1'-(dimethylamino)-7',7'-dimethyl-2,5'-dioxo-5',6',7',8'-tetrahydro-1'H-spiro[indole-3,4'-quinolin]-1(2H)-yl]-N-(tert-butyl)acetamide
2-[2'-amino-3'-cyano-1'-(dimethylamino)-7',7'-dimethyl-2,5'-dioxo-5',6',7',8'-tetrahydro-1'H-spiro[indole-3,4'-quinolin]-1(2H)-yl]-N-tert-butylacetamide

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

A4101/0174859 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.641
Molar Refractivity: 136.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 215.17
ACD/KOC (pH 5.5): 1600.74
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 227.72
ACD/KOC (pH 7.4): 1694.12
Polar Surface Area: 123 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 63.8±5.0 dyne/cm
Molar Volume: 377.1±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) =  0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  720.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-017  (Modified Grain method)
    Subcooled liquid VP: 4.69E-014 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):  19.7
       log Kow used: 0.05 (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 :   1.35E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.290E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.05  (KowWin est)
  Log Kaw used:  -19.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8501
   Biowin2 (Non-Linear Model)     :   0.8258
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2898  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0463  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0560
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6697
 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):  6.25E-012 Pa (4.69E-014 mm Hg)
  Log Koa (Koawin est  ): 19.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.8E+005 
       Octanol/air (Koa) model:  4.99E+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 = 246.6564 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.520 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    :  1.052E+004
      Log Koc:  4.022 

 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: 0.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.606E+017  hours   (4.003E+016 days)
    Half-Life from Model Lake : 1.048E+019  hours   (4.366E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.72e-007       0.964        1000       
   Water     53.1            4.32e+003    1000       
   Soil      46.8            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.53e+003 hr

Click to predict properties on the Chemicalize site


Advertisement