ChemSpider 2D Image | 2-Methyl-2-propanyl 6'-amino-5'-cyano-6-fluoro-2'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3'-carboxylate | C19H18FN3O4

2-Methyl-2-propanyl 6'-amino-5'-cyano-6-fluoro-2'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3'-carboxylate

  • Molecular FormulaC19H18FN3O4
  • Average mass371.362 Da
  • Monoisotopic mass371.128143 Da
  • ChemSpider ID3814112

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

2-Methyl-2-propanyl 6'-amino-5'-cyano-6-fluoro-2'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3'-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-6'-amino-5'-cyan-6-fluor-2'-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3'-carboxylat [German] [ACD/IUPAC Name]
6'-Amino-5'-cyano-6-fluoro-2'-méthyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3'-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Spiro[3H-indole-3,4'-[4H]pyran]-3'-carboxylic acid, 6'-amino-5'-cyano-6-fluoro-1,2-dihydro-2'-methyl-2-oxo-, 1,1-dimethylethyl ester [ACD/Index Name]
353469-12-2 [RN]
6-amino-6'-fluoro-5-cyano-1',3'-dihydro-3-(tert-butoxycarbonyl)-2-methyl-2'-oxospiro[4H-pyran-4,3'-(2'H)-indole]
AC1NEUKR
AGN-PC-0K268M
AKOS003793332
DSTICRSEOXFNOR-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11532086 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 609.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.5±3.0 kJ/mol
    Flash Point: 322.3±31.5 °C
    Index of Refraction: 1.611
    Molar Refractivity: 92.8±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.96
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 184.33
    ACD/KOC (pH 5.5): 1456.44
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 180.79
    ACD/KOC (pH 7.4): 1428.44
    Polar Surface Area: 114 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 59.5±5.0 dyne/cm
    Molar Volume: 267.3±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) =  0.84
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  547.27  (Adapted Stein & Brown method)
        Melting Pt (deg C):  234.68  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.41E-012  (Modified Grain method)
        Subcooled liquid VP: 1.71E-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):  473.9
           log Kow used: 0.84 (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
           Allylic/Vinyl Nitriles
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.58E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.703E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.84  (KowWin est)
      Log Kaw used:  -13.509  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.349
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7007
       Biowin2 (Non-Linear Model)     :   0.9672
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9736  (months      )
       Biowin4 (Primary Survey Model) :   3.4078  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3569
       Biowin6 (MITI Non-Linear Model):   0.0003
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8472
     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):  2.28E-007 Pa (1.71E-009 mm Hg)
      Log Koa (Koawin est  ): 14.349
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  13.2 
           Octanol/air (Koa) model:  54.8 
       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 = 152.7106 E-12 cm3/molecule-sec
          Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.840 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.645250 E-17 cm3/molecule-sec
          Half-Life =     0.697 Days (at 7E11 mol/cm3)
          Half-Life =     16.717 Hrs
       Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  509.6
          Log Koc:  2.707 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  7.456E-004  L/mol-sec
      Kb Half-Life at pH 8:      29.457  years  
      Kb Half-Life at pH 7:     294.572  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 0.84 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.58E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.488E+012  hours   (6.202E+010 days)
        Half-Life from Model Lake : 1.624E+013  hours   (6.766E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.87  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.78  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       6.67e-006       1.53         1000       
       Water     45              1.44e+003    1000       
       Soil      55              2.88e+003    1000       
       Sediment  0.0934          1.3e+004     0          
         Persistence Time: 1.25e+003 hr
    
    
    
    
                        

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