ChemSpider 2D Image | 2-Amino-4',4',6',7,7,8'-hexamethyl-2',5-dioxo-5,5',6,6',7,8-hexahydro-4'H-spiro[chromene-4,1'-pyrrolo[3,2,1-ij]quinoline]-3-carbonitrile | C26H29N3O3

2-Amino-4',4',6',7,7,8'-hexamethyl-2',5-dioxo-5,5',6,6',7,8-hexahydro-4'H-spiro[chromene-4,1'-pyrrolo[3,2,1-ij]quinoline]-3-carbonitrile

  • Molecular FormulaC26H29N3O3
  • Average mass431.527 Da
  • Monoisotopic mass431.220886 Da
  • ChemSpider ID2232608

More details:

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

2-Amino-4',4',6',7,7,8'-hexamethyl-2',5-dioxo-5,5',6,6',7,8-hexahydro-4'H-spiro[chromene-4,1'-pyrrolo[3,2,1-ij]quinoline]-3-carbonitrile [ACD/IUPAC Name]
Spiro[4H-1-benzopyran-4,1'(2'H)-[4H]pyrrolo[3,2,1-ij]quinoline]-3-carbonitrile, 2-amino-5,5',6,6',7,8-hexahydro-4',4',6',7,7,8'-hexamethyl-2',5-dioxo- [ACD/Index Name]
2-amino-4',4',6',7,7,8'-hexamethyl-2',5-dioxo-2',4',5,5',6,6',7,8-octahydrospiro[chromene-4,1'-pyrrolo[3,2,1-ij]quinoline]-3-carbonitrile
708996-75-2 [RN]
cid_2959920

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

BAS 08978485 [DBID]
MLS000528113 [DBID]
SMR000120687 [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: 656.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.6±3.0 kJ/mol
    Flash Point: 350.6±31.5 °C
    Index of Refraction: 1.641
    Molar Refractivity: 119.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.27
    ACD/LogD (pH 5.5): 4.58
    ACD/BCF (pH 5.5): 1793.69
    ACD/KOC (pH 5.5): 7416.42
    ACD/LogD (pH 7.4): 4.59
    ACD/BCF (pH 7.4): 1799.95
    ACD/KOC (pH 7.4): 7442.31
    Polar Surface Area: 96 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 60.9±5.0 dyne/cm
    Molar Volume: 331.1±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-013  (Modified Grain method)
    Subcooled liquid VP: 6.84E-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):  2.96
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  863.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.549E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -13.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3208
   Biowin2 (Non-Linear Model)     :   0.0235
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4659  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9164  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0684
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1514
 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):  9.12E-009 Pa (6.84E-011 mm Hg)
  Log Koa (Koawin est  ): 16.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  329 
       Octanol/air (Koa) model:  1.61E+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 = 329.6748 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.360 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.548749 E-17 cm3/molecule-sec
      Half-Life =     0.152 Days (at 7E11 mol/cm3)
      Half-Life =      3.644 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    :  7631
      Log Koc:  3.883 

 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 = 1.602 (BCF = 39.99)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.341E+012  hours   (1.392E+011 days)
    Half-Life from Model Lake : 3.645E+013  hours   (1.519E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       1.77e-005       0.641        1000       
   Water     6.92            4.32e+003    1000       
   Soil      92.9            8.64e+003    1000       
   Sediment  0.19            3.89e+004    0          
     Persistence Time: 6.45e+003 hr

    Click to predict properties on the Chemicalize site


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