ChemSpider 2D Image | 2'-Amino-7'-methyl-6'-[3-(4-morpholinyl)propyl]-2,5'-dioxo-1,2,5',6'-tetrahydrospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile | C24H25N5O4

2'-Amino-7'-methyl-6'-[3-(4-morpholinyl)propyl]-2,5'-dioxo-1,2,5',6'-tetrahydrospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile

  • Molecular FormulaC24H25N5O4
  • Average mass447.486 Da
  • Monoisotopic mass447.190643 Da
  • ChemSpider ID11991144

More details:

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

2'-Amino-7'-methyl-6'-[3-(4-morpholinyl)propyl]-2,5'-dioxo-1,2,5',6'-tetrahydrospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile [ACD/IUPAC Name]
Spiro[3H-indole-3,4'-[4H]pyrano[3,2-c]pyridine]-3'-carbonitrile, 2'-amino-1,2,5',6'-tetrahydro-7'-methyl-6'-[3-(4-morpholinyl)propyl]-2,5'-dioxo- [ACD/Index Name]
2'-amino-7'-methyl-6'-(3-morpholin-4-ylpropyl)-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile
2'-amino-7'-methyl-6'-[3-(morpholin-4-yl)propyl]-2,5'-dioxo-1,2,5',6'-tetrahydrospiro[indole-3,4'-pyrano[3,2-c]pyridine]-3'-carbonitrile
886181-15-3 [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: 806.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.9 mmHg at 25°C
    Enthalpy of Vaporization: 117.2±3.0 kJ/mol
    Flash Point: 441.3±34.3 °C
    Index of Refraction: 1.692
    Molar Refractivity: 119.2±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.88
    ACD/LogD (pH 5.5): -0.33
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.53
    ACD/LogD (pH 7.4): 1.17
    ACD/BCF (pH 7.4): 4.03
    ACD/KOC (pH 7.4): 81.03
    Polar Surface Area: 121 Å2
    Polarizability: 47.3±0.5 10-24cm3
    Surface Tension: 75.2±5.0 dyne/cm
    Molar Volume: 311.2±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) =  -1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  709.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.96E-017  (Modified Grain method)
    Subcooled liquid VP: 9.46E-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):  604.4
       log Kow used: -1.37 (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
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.806E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.37  (KowWin est)
  Log Kaw used:  -18.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3317
   Biowin2 (Non-Linear Model)     :   0.0468
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5596  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1301  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0024
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0564
 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):  1.26E-011 Pa (9.46E-014 mm Hg)
  Log Koa (Koawin est  ): 17.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E+005 
       Octanol/air (Koa) model:  5.53E+004 
   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 = 337.4019 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.825 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.321250 E-17 cm3/molecule-sec
      Half-Life =     0.867 Days (at 7E11 mol/cm3)
      Half-Life =     20.817 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    :  253.4
      Log Koc:  2.404 

 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: -1.37 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.675E+017  hours   (1.115E+016 days)
    Half-Life from Model Lake : 2.918E+018  hours   (1.216E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       9.52e-007       0.734        1000       
   Water     53.9            4.32e+003    1000       
   Soil      46              8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.51e+003 hr

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