Found 1709 results

Search term: MF = 'C_{21}H_{24}N_{2}O_{7}'
ChemSpider 2D Image | 5'-Isopropyl 3'-(2-methoxyethyl) 2'-amino-6'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate | C21H24N2O7

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

  • Molecular FormulaC21H24N2O7
  • Average mass416.424 Da
  • Monoisotopic mass416.158356 Da
  • ChemSpider ID2136831

More details:

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

2'-Amino-6'-méthyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate de 5'-isopropyle et de 3'-(2-méthoxyéthyle) [French] [ACD/IUPAC Name]
5'-Isopropyl 3'-(2-methoxyethyl) 2'-amino-6'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate [ACD/IUPAC Name]
5'-Isopropyl-3'-(2-methoxyethyl)-2'-amino-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-6'-methyl-2-oxo-, 3'-(2-methoxyethyl) 5'-(1-methylethyl) ester [ACD/Index Name]
3'-(2-methoxyethyl) 5'-propan-2-yl 2'-amino-6'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
313381-70-3 [RN]
3-O'-(2-methoxyethyl) 5-O'-propan-2-yl (3R)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
3-O'-(2-methoxyethyl) 5-O'-propan-2-yl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
5'-isopropyl 3'-(2-methoxyethyl) 2'-amino-1,3-dihydro-6'-methyl-2-oxospiro[2H-indole-3,4'-(4'H)-pyran]-3',5'-dicarboxylate
5'-isopropyl 3'-(2-methoxyethyl) 2'-amino-6'-methyl-2-oxospiro[indoline-3,4'-pyran]-3',5'-dicarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-777/36841006 [DBID]
BAS 01108210 [DBID]
ChemDiv1_002406 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 628.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.0±3.0 kJ/mol
    Flash Point: 333.9±31.5 °C
    Index of Refraction: 1.595
    Molar Refractivity: 105.6±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.63
    ACD/LogD (pH 5.5): 2.23
    ACD/BCF (pH 5.5): 29.00
    ACD/KOC (pH 5.5): 387.62
    ACD/LogD (pH 7.4): 2.23
    ACD/BCF (pH 7.4): 28.99
    ACD/KOC (pH 7.4): 387.41
    Polar Surface Area: 126 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 57.0±5.0 dyne/cm
    Molar Volume: 310.6±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) =  0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.1E-012  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  363
       log Kow used: 0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6617e+005 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 :   3.95E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.208E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.96  (KowWin est)
  Log Kaw used:  -16.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.752
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3830
   Biowin2 (Non-Linear Model)     :   0.6162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3001  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7806  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4739
   Biowin6 (MITI Non-Linear Model):   0.0758
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8734
 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):  1.6E-007 Pa (1.2E-009 mm Hg)
  Log Koa (Koawin est  ): 17.752
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.8 
       Octanol/air (Koa) model:  1.39E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.7457 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.159 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.8
      Log Koc:  1.338 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.726E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.836  years  
  Kb Half-Life at pH 7:      38.357  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.025E+015  hours   (1.26E+014 days)
    Half-Life from Model Lake :   3.3E+016  hours   (1.375E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       6.01e-009       2.09         1000       
   Water     41.1            900          1000       
   Soil      58.8            1.8e+003     1000       
   Sediment  0.086           8.1e+003     0          
     Persistence Time: 1.05e+003 hr

    Click to predict properties on the Chemicalize site


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