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Search term: LFOXYGOHYUCZKB (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 3'-(2-Methoxyethyl) 5'-methyl 2'-amino-6'-(2-methoxy-2-oxoethyl)-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate | C21H22N2O9

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

  • Molecular FormulaC21H22N2O9
  • Average mass446.407 Da
  • Monoisotopic mass446.132538 Da
  • ChemSpider ID3058330

More details:

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

2'-Amino-6'-(2-méthoxy-2-oxoéthyl)-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate de 3'-(2-méthoxyéthyle) et de 5'-méthyle [French] [ACD/IUPAC Name]
3'-(2-Methoxyethyl) 5'-methyl 2'-amino-6'-(2-methoxy-2-oxoethyl)-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate [ACD/IUPAC Name]
3'-(2-Methoxyethyl)-5'-methyl-2'-amino-6'-(2-methoxy-2-oxoethyl)-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'-(2-methoxy-2-oxoethyl)-2-oxo-, 3'-(2-methoxyethyl) 5'-methyl ester [ACD/Index Name]
3'-(2-methoxyethyl) 5'-methyl 2'-amino-1,3-dihydro-6'-(2-methoxy-2-oxoethyl)-2-oxospiro[2H-indole-3,4'-(4'H)-pyran]-3',5'-dicarboxylate
352663-32-2 [RN]
3-O'-(2-METHOXYETHYL) 5-O'-METHYL 2'-AMINO-6'-(2-METHOXY-2-OXOETHYL)-2-OXOSPIRO[1H-INDOLE-3,4'-PYRAN]-3',5'-DICARBOXYLATE
LFOXYGOHYUCZKB-UHFFFAOYSA-N

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

AK-777/37304032 [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: 669.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.3±3.0 kJ/mol
    Flash Point: 358.5±31.5 °C
    Index of Refraction: 1.603
    Molar Refractivity: 107.5±0.4 cm3
    #H bond acceptors: 11
    #H bond donors: 3
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 2.12
    ACD/LogD (pH 5.5): 1.73
    ACD/BCF (pH 5.5): 12.20
    ACD/KOC (pH 5.5): 208.53
    ACD/LogD (pH 7.4): 1.73
    ACD/BCF (pH 7.4): 12.18
    ACD/KOC (pH 7.4): 208.26
    Polar Surface Area: 152 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 62.9±5.0 dyne/cm
    Molar Volume: 312.8±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) =  -0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.48E-013  (Modified Grain method)
    Subcooled liquid VP: 1.67E-010 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):  169.9
       log Kow used: -0.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   5.33E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.895E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.40  (KowWin est)
  Log Kaw used:  -19.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5429
   Biowin2 (Non-Linear Model)     :   0.9841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3740  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9663  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8281
   Biowin6 (MITI Non-Linear Model):   0.3989
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4301
 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):  2.23E-008 Pa (1.67E-010 mm Hg)
  Log Koa (Koawin est  ): 19.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  135 
       Octanol/air (Koa) model:  4.49E+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 = 107.8959 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.190 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    :  81.38
      Log Koc:  1.911 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.146E-001  L/mol-sec
  Kb Half-Life at pH 8:      37.384  days   
  Kb Half-Life at pH 7:       1.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.40 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.321E+018  hours   (9.67E+016 days)
    Half-Life from Model Lake : 2.532E+019  hours   (1.055E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       6.81e-011       2.14         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

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