ChemSpider 2D Image | Ethyl 2-amino-4',4',6',7-tetramethyl-2',5-dioxo-4'H,5H-spiro[pyrano[4,3-b]pyran-4,1'-pyrrolo[3,2,1-ij]quinoline]-3-carboxylate | C25H24N2O6

Ethyl 2-amino-4',4',6',7-tetramethyl-2',5-dioxo-4'H,5H-spiro[pyrano[4,3-b]pyran-4,1'-pyrrolo[3,2,1-ij]quinoline]-3-carboxylate

  • Molecular FormulaC25H24N2O6
  • Average mass448.468 Da
  • Monoisotopic mass448.163422 Da
  • ChemSpider ID2230807

More details:






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

Ethyl 2-amino-4',4',6',7-tetramethyl-2',5-dioxo-4'H,5H-spiro[pyrano[4,3-b]pyran-4,1'-pyrrolo[3,2,1-ij]quinoline]-3-carboxylate [ACD/IUPAC Name]
Spiro[4H,5H-pyrano[4,3-b]pyran-4,1'(2'H)-[4H]pyrrolo[3,2,1-ij]quinoline]-3-carboxylic acid, 2-amino-4',4',6',7-tetramethyl-2',5-dioxo-, ethyl ester [ACD/Index Name]
669719-41-9 [RN]
AC1MGALN
AGN-PC-0KB2BC
C25H24N2O6
CHEMBL1586949
ethyl 2-amino-4',4',6',7-tetramethyl-2'(1'H),5-dioxospiro(4H,5H-pyrano[4,3-b]pyran-4,1'[4'H]-pyrrolo[3,2,1-ij]quinoline)-3-carboxylate
ethyl 2-amino-4',4',6',7-tetramethyl-2',5-dioxo-2',4'-dihydro-5H-spiro[pyrano[4,3-b]pyran-4,1'-pyrrolo[3,2,1-ij]quinoline]-3-carboxylate
HMS2459J22
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000050171 [DBID]
SMR000077292 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 696.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.0±3.0 kJ/mol
Flash Point: 375.2±31.5 °C
Index of Refraction: 1.669
Molar Refractivity: 117.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 24.63
ACD/KOC (pH 5.5): 201.55
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 151.71
ACD/KOC (pH 7.4): 1241.25
Polar Surface Area: 108 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 64.8±5.0 dyne/cm
Molar Volume: 316.0±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-014  (Modified Grain method)
    Subcooled liquid VP: 2.16E-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):  65.71
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4091.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.068E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -13.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.687
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5312
   Biowin2 (Non-Linear Model)     :   0.8487
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0258  (months      )
   Biowin4 (Primary Survey Model) :   3.5907  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4444
   Biowin6 (MITI Non-Linear Model):   0.0274
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8760
 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):  2.88E-009 Pa (2.16E-011 mm Hg)
  Log Koa (Koawin est  ): 14.687
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E+003 
       Octanol/air (Koa) model:  119 
   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 = 394.4087 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.526 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    11.515000 E-17 cm3/molecule-sec
      Half-Life =     0.100 Days (at 7E11 mol/cm3)
      Half-Life =      2.389 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    :  4063
      Log Koc:  3.609 

 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 = 0.531 (BCF = 3.396)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.199E+011  hours   (2.583E+010 days)
    Half-Life from Model Lake : 6.763E+012  hours   (2.818E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.00128         0.511        1000       
   Water     32.7            1.44e+003    1000       
   Soil      67.2            2.88e+003    1000       
   Sediment  0.0893          1.3e+004     0          
     Persistence Time: 1.51e+003 hr




                    

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