ChemSpider 2D Image | 1-Amino-N,N-diethyl-8,8-dimethyl-5-(4-morpholinyl)-8,9-dihydro-6H-pyrano[4,3-d]thieno[2,3-b]pyridine-2-carboxamide | C21H30N4O3S

1-Amino-N,N-diethyl-8,8-dimethyl-5-(4-morpholinyl)-8,9-dihydro-6H-pyrano[4,3-d]thieno[2,3-b]pyridine-2-carboxamide

  • Molecular FormulaC21H30N4O3S
  • Average mass418.553 Da
  • Monoisotopic mass418.203857 Da
  • ChemSpider ID930067

More details:

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

1-Amino-N,N-diethyl-8,8-dimethyl-5-(4-morpholinyl)-8,9-dihydro-6H-pyrano[4,3-d]thieno[2,3-b]pyridin-2-carboxamid [German] [ACD/IUPAC Name]
1-Amino-N,N-diethyl-8,8-dimethyl-5-(4-morpholinyl)-8,9-dihydro-6H-pyrano[4,3-d]thieno[2,3-b]pyridine-2-carboxamide [ACD/IUPAC Name]
1-Amino-N,N-diéthyl-8,8-diméthyl-5-(4-morpholinyl)-8,9-dihydro-6H-pyrano[4,3-d]thiéno[2,3-b]pyridine-2-carboxamide [French] [ACD/IUPAC Name]
6H-Pyrano[4,3-d]thieno[2,3-b]pyridine-2-carboxamide, 1-amino-N,N-diethyl-8,9-dihydro-8,8-dimethyl-5-(4-morpholinyl)- [ACD/Index Name]
1-amino-N,N-diethyl-8,8-dimethyl-5-(morpholin-4-yl)-8,9-dihydro-6H-pyrano[4,3-d]thieno[2,3-b]pyridine-2-carboxamide
1-amino-N,N-diethyl-8,8-dimethyl-5-morpholino-8,9-dihydro-6H-pyrano[4,3-d]thieno[2,3-b]pyridine-2-carboxamide
488746-34-5 [RN]
AC1LLUVV
AGN-PC-0K0E04
AKOS000511214
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07769581 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 666.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.9±3.0 kJ/mol
    Flash Point: 356.7±31.5 °C
    Index of Refraction: 1.615
    Molar Refractivity: 117.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.73
    ACD/LogD (pH 5.5): 1.05
    ACD/BCF (pH 5.5): 1.58
    ACD/KOC (pH 5.5): 17.50
    ACD/LogD (pH 7.4): 2.43
    ACD/BCF (pH 7.4): 37.48
    ACD/KOC (pH 7.4): 416.29
    Polar Surface Area: 109 Å2
    Polarizability: 46.5±0.5 10-24cm3
    Surface Tension: 53.1±3.0 dyne/cm
    Molar Volume: 336.4±3.0 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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-012  (Modified Grain method)
    Subcooled liquid VP: 2.79E-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):  26.3
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19672 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.57E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.157E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -19.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5046
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5259  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8115  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5104
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8087
 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):  3.72E-008 Pa (2.79E-010 mm Hg)
  Log Koa (Koawin est  ): 21.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  80.6 
       Octanol/air (Koa) model:  2.06E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 307.7308 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.025 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5845
      Log Koc:  3.767 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.059 (BCF = 11.45)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  5.57E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.15E+018  hours   (8.96E+016 days)
    Half-Life from Model Lake : 2.346E+019  hours   (9.775E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       1.04e-011       0.834        1000       
   Water     16.4            4.32e+003    1000       
   Soil      83.5            8.64e+003    1000       
   Sediment  0.0996          3.89e+004    0          
     Persistence Time: 3.89e+003 hr

    Click to predict properties on the Chemicalize site


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