ChemSpider 2D Image | Ethyl 2'-amino-3'-cyano-7',9'-dimethyl-1H-spiro[piperidine-4,4'-pyrano[2',3':4,5]thieno[2,3-b]pyridine]-1-carboxylate | C20H22N4O3S

Ethyl 2'-amino-3'-cyano-7',9'-dimethyl-1H-spiro[piperidine-4,4'-pyrano[2',3':4,5]thieno[2,3-b]pyridine]-1-carboxylate

  • Molecular FormulaC20H22N4O3S
  • Average mass398.479 Da
  • Monoisotopic mass398.141266 Da
  • ChemSpider ID2234654

More details:

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

Ethyl 2'-amino-3'-cyano-7',9'-dimethyl-1H-spiro[piperidine-4,4'-pyrano[2',3':4,5]thieno[2,3-b]pyridine]-1-carboxylate [ACD/IUPAC Name]
Spiro[piperidine-4,4'-[4H]pyrano[2',3':4,5]thieno[2,3-b]pyridine]-1-carboxylic acid, 2'-amino-3'-cyano-7',9'-dimethyl-, ethyl ester [ACD/Index Name]
445266-75-1 [RN]
ethyl 2'-amino-3'-cyano-7',9'-dimethyl-spiro(piperidine-4,4'-[4'H]-pyrano[2',3':4,5]thieno[2,3-b]pyridine)-1-carboxylate
ethyl 2'-amino-3'-cyano-7',9'-dimethylspiro[piperidine-4,4'-pyrano[2',3':4,5]thieno[2,3-b]pyridine]-1-carboxylate
ethyl 2'-amino-3'-cyano-7',9'-dimethylspiro[piperidine-4,4'-pyrano[3,4]thieno[1,3-b]pyridine]-1-carboxylate

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

AM-807/13614260 [DBID]
BAS 06900510 [DBID]
MLS000050700 [DBID]
SMR000078167 [DBID]
ZINC04058281 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 638.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.3±3.0 kJ/mol
    Flash Point: 339.9±31.5 °C
    Index of Refraction: 1.669
    Molar Refractivity: 106.8±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.34
    ACD/LogD (pH 5.5): 3.59
    ACD/BCF (pH 5.5): 259.21
    ACD/KOC (pH 5.5): 1479.90
    ACD/LogD (pH 7.4): 3.93
    ACD/BCF (pH 7.4): 569.54
    ACD/KOC (pH 7.4): 3251.65
    Polar Surface Area: 130 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 71.5±5.0 dyne/cm
    Molar Volume: 286.5±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) =  2.68
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  538.55  (Adapted Stein & Brown method)
        Melting Pt (deg C):  230.60  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.76E-011  (Modified Grain method)
        Subcooled liquid VP: 2.87E-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):  89.42
           log Kow used: 2.68 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  84258 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Allylic/Vinyl Nitriles
           Vinyl/Allyl Ethers
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.49E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.032E-013 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.68  (KowWin est)
      Log Kaw used:  -14.411  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.091
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5217
       Biowin2 (Non-Linear Model)     :   0.1790
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.6293  (recalcitrant)
       Biowin4 (Primary Survey Model) :   3.1256  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1564
       Biowin6 (MITI Non-Linear Model):   0.0013
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3097
     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):  3.83E-007 Pa (2.87E-009 mm Hg)
      Log Koa (Koawin est  ): 17.091
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  7.84 
           Octanol/air (Koa) model:  3.03E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.996 
           Mackay model           :  0.998 
           Octanol/air (Koa) model:  1 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 184.5250 E-12 cm3/molecule-sec
          Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.696 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     2.108750 E-17 cm3/molecule-sec
          Half-Life =     0.543 Days (at 7E11 mol/cm3)
          Half-Life =     13.043 Hrs
       Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.552E+004
          Log Koc:  4.191 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.520E-013  L/mol-sec
      Kb Half-Life at pH 8: 6.240E+010  years  
      Kb Half-Life at pH 7: 6.240E+011  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.362 (BCF = 23.02)
           log Kow used: 2.68 (estimated)
     Volatilization from Water:
        Henry LC:  9.49E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.232E+013  hours   (5.131E+011 days)
        Half-Life from Model Lake : 1.344E+014  hours   (5.598E+012 days)
     Removal In Wastewater Treatment:
        Total removal:               3.73  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     3.62  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       1.14e-007       1.26         1000       
       Water     9.73            4.32e+003    1000       
       Soil      90.1            8.64e+003    1000       
       Sediment  0.128           3.89e+004    0          
         Persistence Time: 5.4e+003 hr

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