ChemSpider 2D Image | Ethyl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3'-carboxylate | C18H17N3O4

Ethyl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3'-carboxylate

  • Molecular FormulaC18H17N3O4
  • Average mass339.345 Da
  • Monoisotopic mass339.121918 Da
  • ChemSpider ID2408086

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

6'-Amino-5'-cyano-1,2'-diméthyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3'-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3'-carboxylate [ACD/IUPAC Name]
Ethyl-6'-amino-5'-cyan-1,2'-dimethyl-2-oxo-1,2-dihydrospiro[indole-3,4'-pyran]-3'-carboxylat [German] [ACD/IUPAC Name]
Spiro[3H-indole-3,4'-[4H]pyran]-3'-carboxylic acid, 6'-amino-5'-cyano-1,2-dihydro-1,2'-dimethyl-2-oxo-, ethyl ester [ACD/Index Name]
119771-49-2 [RN]
6'-amino-5'-cyano-1,2'-dimethyl-1,3-dihydro-3'-ethoxycarbonyl-2-oxospiro[2H-indole-3,4'-(4'H)-pyran]
AC1MKESU
AGN-PC-0JV6YA
CHEMBL1742098
ethyl (3R)-6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-777/37304040 [DBID]
BAS 07414036 [DBID]
MLS000528298 [DBID]
SMR000120873 [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: 654.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.4±3.0 kJ/mol
    Flash Point: 349.5±31.5 °C
    Index of Refraction: 1.640
    Molar Refractivity: 88.3±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.85
    ACD/LogD (pH 5.5): 2.24
    ACD/BCF (pH 5.5): 29.95
    ACD/KOC (pH 5.5): 396.62
    ACD/LogD (pH 7.4): 2.24
    ACD/BCF (pH 7.4): 29.95
    ACD/KOC (pH 7.4): 396.64
    Polar Surface Area: 106 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 65.4±5.0 dyne/cm
    Molar Volume: 245.0±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) =  0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.76E-011  (Modified Grain method)
    Subcooled liquid VP: 9.66E-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):  148
       log Kow used: 0.13 (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 :   5.83E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.341E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.13  (KowWin est)
  Log Kaw used:  -13.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.753
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8999
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2565  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6074  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4305
   Biowin6 (MITI Non-Linear Model):   0.0613
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5686
 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):  1.29E-006 Pa (9.66E-009 mm Hg)
  Log Koa (Koawin est  ): 13.753
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33 
       Octanol/air (Koa) model:  13.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.3110 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.470 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): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.29
      Log Koc:  1.821 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.13 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.85E+012  hours   (7.708E+010 days)
    Half-Life from Model Lake : 2.018E+013  hours   (8.409E+011 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       1.09e-006       2.62         1000       
   Water     45.5            900          1000       
   Soil      54.4            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 985 hr

    Click to predict properties on the Chemicalize site


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