ChemSpider 2D Image | 5'-Allyl 3'-methyl 2'-amino-1-(2-methoxy-2-oxoethyl)-6'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate | C22H22N2O8

5'-Allyl 3'-methyl 2'-amino-1-(2-methoxy-2-oxoethyl)-6'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate

  • Molecular FormulaC22H22N2O8
  • Average mass442.419 Da
  • Monoisotopic mass442.137604 Da
  • ChemSpider ID2972765

More details:

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

2'-Amino-1-(2-méthoxy-2-oxoéthyl)-6'-méthyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate de 5'-allyle et de 3'-méthyle [French] [ACD/IUPAC Name]
5'-Allyl 3'-methyl 2'-amino-1-(2-methoxy-2-oxoethyl)-6'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate [ACD/IUPAC Name]
5'-Allyl-3'-methyl-2'-amino-1-(2-methoxy-2-oxoethyl)-6'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylat [German] [ACD/IUPAC Name]
Spiro[3H-indole-3,4'-[4H]pyran]-3',5'-dicarboxylic acid, 2'-amino-1,2-dihydro-1-(2-methoxy-2-oxoethyl)-6'-methyl-2-oxo-, 3'-methyl 5'-(2-propen-1-yl) ester [ACD/Index Name]
3'-methyl 5'-prop-2-en-1-yl 2'-amino-1-(2-methoxy-2-oxoethyl)-6'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
3-O'-methyl 5-O'-prop-2-enyl 2'-amino-1-(2-methoxy-2-oxoethyl)-6'-methyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 679.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.7±3.0 kJ/mol
    Flash Point: 364.9±31.5 °C
    Index of Refraction: 1.613
    Molar Refractivity: 110.4±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 3.10
    ACD/LogD (pH 5.5): 2.42
    ACD/BCF (pH 5.5): 40.46
    ACD/KOC (pH 5.5): 491.92
    ACD/LogD (pH 7.4): 2.42
    ACD/BCF (pH 7.4): 40.46
    ACD/KOC (pH 7.4): 491.96
    Polar Surface Area: 134 Å2
    Polarizability: 43.8±0.5 10-24cm3
    Surface Tension: 61.5±5.0 dyne/cm
    Molar Volume: 317.0±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) =  0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.47E-012  (Modified Grain method)
    Subcooled liquid VP: 1.26E-009 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):  570.8
       log Kow used: 0.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7449e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.599E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.54  (KowWin est)
  Log Kaw used:  -15.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.664
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8921
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3915  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9818  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8076
   Biowin6 (MITI Non-Linear Model):   0.3701
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4195
 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):  1.68E-007 Pa (1.26E-009 mm Hg)
  Log Koa (Koawin est  ): 15.664
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.9 
       Octanol/air (Koa) model:  1.13E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.0484 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.010 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.512500 E-17 cm3/molecule-sec
      Half-Life =     0.456 Days (at 7E11 mol/cm3)
      Half-Life =     10.947 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1028
      Log Koc:  3.012 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.155E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.033  days   
  Kb Half-Life at pH 7:     130.326  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.693E+013  hours   (2.789E+012 days)
    Half-Life from Model Lake : 7.301E+014  hours   (3.042E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.78e-007       1.71         1000       
   Water     44.2            900          1000       
   Soil      55.7            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 1e+003 hr

    Click to predict properties on the Chemicalize site


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