ChemSpider 2D Image | Methyl 6'-amino-5'-cyano-2'-(2-methoxy-2-oxoethyl)-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3'-carboxylate | C18H15N3O6

Methyl 6'-amino-5'-cyano-2'-(2-methoxy-2-oxoethyl)-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3'-carboxylate

  • Molecular FormulaC18H15N3O6
  • Average mass369.328 Da
  • Monoisotopic mass369.096100 Da
  • ChemSpider ID2408099

More details:

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

6'-Amino-5'-cyano-2'-(2-méthoxy-2-oxoéthyl)-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3'-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 6'-amino-5'-cyano-2'-(2-methoxy-2-oxoethyl)-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3'-carboxylate [ACD/IUPAC Name]
Methyl-6'-amino-5'-cyan-2'-(2-methoxy-2-oxoethyl)-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3'-carboxylat [German] [ACD/IUPAC Name]
Spiro[3H-indole-3,4'-[4H]pyran]-2'-acetic acid, 6'-amino-5'-cyano-1,2-dihydro-3'-(methoxycarbonyl)-2-oxo-, methyl ester [ACD/Index Name]
461431-09-4 [RN]
methyl 2-[6-amino-5-cyano-3-(methoxycarbonyl)-8-oxospiro[4H-pyran-4,3'-indoline]-2-yl]acetate
methyl 6'-amino-5'-cyano-2'-(2-methoxy-2-oxoethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate

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

BAS 07414091 [DBID]
TimTec1_007666 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 675.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.2±3.0 kJ/mol
    Flash Point: 362.3±31.5 °C
    Index of Refraction: 1.642
    Molar Refractivity: 89.9±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.57
    ACD/LogD (pH 5.5): 1.98
    ACD/BCF (pH 5.5): 18.77
    ACD/KOC (pH 5.5): 283.94
    ACD/LogD (pH 7.4): 1.98
    ACD/BCF (pH 7.4): 18.70
    ACD/KOC (pH 7.4): 282.86
    Polar Surface Area: 141 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 71.4±5.0 dyne/cm
    Molar Volume: 249.1±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) =  -0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-012  (Modified Grain method)
    Subcooled liquid VP: 8.08E-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):  449.4
       log Kow used: -0.65 (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
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.10E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.066E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.65  (KowWin est)
  Log Kaw used:  -17.681  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0598
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3305  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7931  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6846
   Biowin6 (MITI Non-Linear Model):   0.2372
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3172
 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):  1.08E-007 Pa (8.08E-010 mm Hg)
  Log Koa (Koawin est  ): 17.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.8 
       Octanol/air (Koa) model:  2.64E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.6804 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.498 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.146250 E-17 cm3/molecule-sec
      Half-Life =     1.000 Days (at 7E11 mol/cm3)
      Half-Life =     23.995 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    :  14.82
      Log Koc:  1.171 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.103E-001  L/mol-sec
  Kb Half-Life at pH 8:      38.141  days   
  Kb Half-Life at pH 7:       1.044  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.65 (estimated)

 Volatilization from Water:
    Henry LC:  5.1E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.206E+016  hours   (9.193E+014 days)
    Half-Life from Model Lake : 2.407E+017  hours   (1.003E+016 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       1.26e-009       2.66         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 975 hr

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