ChemSpider 2D Image | Ethyl 2-amino-7-(4-methoxyphenyl)-1'-methyl-2',5-dioxo-1',2',5,6,7,8-hexahydrospiro[chromene-4,3'-indole]-3-carboxylate | C27H26N2O6

Ethyl 2-amino-7-(4-methoxyphenyl)-1'-methyl-2',5-dioxo-1',2',5,6,7,8-hexahydrospiro[chromene-4,3'-indole]-3-carboxylate

  • Molecular FormulaC27H26N2O6
  • Average mass474.505 Da
  • Monoisotopic mass474.179077 Da
  • ChemSpider ID4997339

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

2-Amino-7-(4-méthoxyphényl)-1'-méthyl-2',5-dioxo-1',2',5,6,7,8-hexahydrospiro[chromene-4,3'-indole]-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-amino-7-(4-methoxyphenyl)-1'-methyl-2',5-dioxo-1',2',5,6,7,8-hexahydrospiro[chromene-4,3'-indole]-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-amino-7-(4-methoxyphenyl)-1'-methyl-2',5-dioxo-1',2',5,6,7,8-hexahydrospiro[chromene-4,3'-indole]-3-carboxylat [German] [ACD/IUPAC Name]
Spiro[4H-1-benzopyran-4,3'-[3H]indole]-3-carboxylic acid, 2-amino-1',2',5,6,7,8-hexahydro-7-(4-methoxyphenyl)-1'-methyl-2',5-dioxo-, ethyl ester [ACD/Index Name]
879615-67-5 [RN]
AC1O6AAE
AGN-PC-05Z27Z
AKOS000632751
AKOS016164365
ethyl 2-amino-2',5-dioxo-7-(4-methoxyphenyl)-1'-methyl-1',2',5,6,7,8-hexahydrospiro[chromene-4,3'-indole]-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 13558402 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 743.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 108.4±3.0 kJ/mol
    Flash Point: 403.5±32.9 °C
    Index of Refraction: 1.662
    Molar Refractivity: 126.8±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.07
    ACD/LogD (pH 5.5): 3.62
    ACD/BCF (pH 5.5): 334.13
    ACD/KOC (pH 5.5): 2228.94
    ACD/LogD (pH 7.4): 3.62
    ACD/BCF (pH 7.4): 334.46
    ACD/KOC (pH 7.4): 2231.15
    Polar Surface Area: 108 Å2
    Polarizability: 50.3±0.5 10-24cm3
    Surface Tension: 65.2±5.0 dyne/cm
    Molar Volume: 342.7±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-014  (Modified Grain method)
    Subcooled liquid VP: 7.37E-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):  8.882
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  157.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.576E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -16.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.317
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7219
   Biowin2 (Non-Linear Model)     :   0.7975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8847  (months      )
   Biowin4 (Primary Survey Model) :   3.4640  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3323
   Biowin6 (MITI Non-Linear Model):   0.0295
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4856
 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):  9.83E-010 Pa (7.37E-012 mm Hg)
  Log Koa (Koawin est  ): 19.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.05E+003 
       Octanol/air (Koa) model:  5.09E+006 
   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 = 198.2385 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.647 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 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    :  1887
      Log Koc:  3.276 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.166 (BCF = 14.65)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.114E+015  hours   (1.714E+014 days)
    Half-Life from Model Lake : 4.488E+016  hours   (1.87E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       4.36e-007       1.22         1000       
   Water     15.7            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  0.116           1.3e+004     0          
     Persistence Time: 2.3e+003 hr

    Click to predict properties on the Chemicalize site


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