ChemSpider 2D Image | 2-Amino-8'-methoxy-4',4',6',7-tetramethyl-2',5-dioxo-5',6'-dihydro-4'H,5H-spiro[pyrano[4,3-b]pyran-4,1'-pyrrolo[3,2,1-ij]quinoline]-3-carbonitrile | C24H23N3O5

2-Amino-8'-methoxy-4',4',6',7-tetramethyl-2',5-dioxo-5',6'-dihydro-4'H,5H-spiro[pyrano[4,3-b]pyran-4,1'-pyrrolo[3,2,1-ij]quinoline]-3-carbonitrile

  • Molecular FormulaC24H23N3O5
  • Average mass433.457 Da
  • Monoisotopic mass433.163757 Da
  • ChemSpider ID2889296

More details:






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

2-Amino-8'-methoxy-4',4',6',7-tetramethyl-2',5-dioxo-5',6'-dihydro-4'H,5H-spiro[pyrano[4,3-b]pyran-4,1'-pyrrolo[3,2,1-ij]quinoline]-3-carbonitrile [ACD/IUPAC Name]
Spiro[4H,5H-pyrano[4,3-b]pyran-4,1'(2'H)-[4H]pyrrolo[3,2,1-ij]quinoline]-3-carbonitrile, 2-amino-5',6'-dihydro-8'-methoxy-4',4',6',7-tetramethyl-2',5-dioxo- [ACD/Index Name]
2-amino-8'-methoxy-4',4',6',7-tetramethyl-2',5-dioxo-2',4',5',6'-tetrahydro-5H-spiro[pyrano[4,3-b]pyran-4,1'-pyrrolo[3,2,1-ij]quinoline]-3-carbonitrile
669719-43-1 [RN]
AC1MTUKT
AGN-PC-0K6HBC
AKOS002234605
AKOS016301661
c24h23n3o5
MCULE-2936710012
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 715.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.6±3.0 kJ/mol
Flash Point: 386.8±32.9 °C
Index of Refraction: 1.670
Molar Refractivity: 113.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 133.75
ACD/KOC (pH 5.5): 1157.34
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 133.92
ACD/KOC (pH 7.4): 1158.78
Polar Surface Area: 115 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 68.4±5.0 dyne/cm
Molar Volume: 303.6±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) =  0.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.34E-015  (Modified Grain method)
    Subcooled liquid VP: 5.93E-012 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):  457.1
       log Kow used: 0.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6117.8 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 :   1.31E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.165E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.41  (KowWin est)
  Log Kaw used:  -14.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8577
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7034  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3268  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3645
   Biowin6 (MITI Non-Linear Model):   0.0213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9940
 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):  7.91E-010 Pa (5.93E-012 mm Hg)
  Log Koa (Koawin est  ): 14.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.79E+003 
       Octanol/air (Koa) model:  118 
   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 = 195.3744 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.657 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.273750 E-17 cm3/molecule-sec
      Half-Life =     0.217 Days (at 7E11 mol/cm3)
      Half-Life =      5.215 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    :  727.9
      Log Koc:  2.862 

 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: 0.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.305E+012  hours   (3.877E+011 days)
    Half-Life from Model Lake : 1.015E+014  hours   (4.23E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.000339        1.05         1000       
   Water     52              4.32e+003    1000       
   Soil      47.9            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.55e+003 hr




                    

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