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Search term: DXMGLLMYIKNFJL (Found by InChIKey (skeleton match))
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

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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]
AC1MGJI4
AGN-PC-0KN3AE
CHEMBL1549179
DXMGLLMYIKNFJL-UHFFFAOYSA-N
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
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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
       Esters
       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

    Click to predict properties on the Chemicalize site


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