ChemSpider 2D Image | 2-Amino-8'-methoxy-4',4',6'-trimethyl-2',5-dioxo-4'H,5H-spiro[pyrano[3,2-c]chromene-4,1'-pyrrolo[3,2,1-ij]quinoline]-3-carbonitrile | C27H21N3O5

2-Amino-8'-methoxy-4',4',6'-trimethyl-2',5-dioxo-4'H,5H-spiro[pyrano[3,2-c]chromene-4,1'-pyrrolo[3,2,1-ij]quinoline]-3-carbonitrile

  • Molecular FormulaC27H21N3O5
  • Average mass467.473 Da
  • Monoisotopic mass467.148132 Da
  • ChemSpider ID2225690

More details:

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

2-Amino-8'-methoxy-4',4',6'-trimethyl-2',5-dioxo-4'H,5H-spiro[pyrano[3,2-c]chromene-4,1'-pyrrolo[3,2,1-ij]quinoline]-3-carbonitrile [ACD/IUPAC Name]
Spiro[4H,5H-pyrano[3,2-c][1]benzopyran-4,1'(2'H)-[4H]pyrrolo[3,2,1-ij]quinoline]-3-carbonitrile, 2-amino-8'-methoxy-4',4',6'-trimethyl-2',5-dioxo- [ACD/Index Name]
2-amino-8'-methoxy-4',4',6'-trimethyl-2',5-dioxo-2',4'-dihydro-5H-spiro[pyrano[3,2-c]chromene-4,1'-pyrrolo[3,2,1-ij]quinoline]-3-carbonitrile
669748-66-7 [RN]
AC1MFYQZ
AGN-PC-0K65XN
AKOS001740878
AKOS022019327
MCULE-5565310620
MolPort-002-266-951
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3587/0152157 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 823.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.0 mmHg at 25°C
    Enthalpy of Vaporization: 119.7±3.0 kJ/mol
    Flash Point: 451.9±34.3 °C
    Index of Refraction: 1.726
    Molar Refractivity: 124.2±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.80
    ACD/LogD (pH 5.5): 3.14
    ACD/BCF (pH 5.5): 86.60
    ACD/KOC (pH 5.5): 469.17
    ACD/LogD (pH 7.4): 4.00
    ACD/BCF (pH 7.4): 634.95
    ACD/KOC (pH 7.4): 3440.19
    Polar Surface Area: 115 Å2
    Polarizability: 49.3±0.5 10-24cm3
    Surface Tension: 77.3±5.0 dyne/cm
    Molar Volume: 312.7±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) =  1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  686.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-016  (Modified Grain method)
    Subcooled liquid VP: 3.75E-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):  73.57
       log Kow used: 1.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19916 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.675E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (KowWin est)
  Log Kaw used:  -15.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.000
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3076
   Biowin2 (Non-Linear Model)     :   0.1962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7526  (months      )
   Biowin4 (Primary Survey Model) :   3.2594  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0879
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4862
 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):  5E-011 Pa (3.75E-013 mm Hg)
  Log Koa (Koawin est  ): 17.000
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6E+004 
       Octanol/air (Koa) model:  2.45E+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 = 428.4712 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.973 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    11.423751 E-17 cm3/molecule-sec
      Half-Life =     0.100 Days (at 7E11 mol/cm3)
      Half-Life =      2.408 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    :  3324
      Log Koc:  3.522 

 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 = 0.139 (BCF = 1.378)
       log Kow used: 1.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.206E+014  hours   (1.752E+013 days)
    Half-Life from Model Lake : 4.588E+015  hours   (1.912E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.000167        0.48         1000       
   Water     42.1            1.44e+003    1000       
   Soil      57.8            2.88e+003    1000       
   Sediment  0.092           1.3e+004     0          
     Persistence Time: 1.31e+003 hr

    Click to predict properties on the Chemicalize site


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