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Search term: MF = 'C_{19}H_{25}N_{3}O_{4}S'
ChemSpider 2D Image | Ethyl 1-amino-8,8-dimethyl-5-(4-morpholinyl)-8,9-dihydro-6H-pyrano[4,3-d]thieno[2,3-b]pyridine-2-carboxylate | C19H25N3O4S

Ethyl 1-amino-8,8-dimethyl-5-(4-morpholinyl)-8,9-dihydro-6H-pyrano[4,3-d]thieno[2,3-b]pyridine-2-carboxylate

  • Molecular FormulaC19H25N3O4S
  • Average mass391.484 Da
  • Monoisotopic mass391.156586 Da
  • ChemSpider ID978886

More details:

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

1-Amino-8,8-diméthyl-5-(4-morpholinyl)-8,9-dihydro-6H-pyrano[4,3-d]thiéno[2,3-b]pyridine-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
6H-Pyrano[4,3-d]thieno[2,3-b]pyridine-2-carboxylic acid, 1-amino-8,9-dihydro-8,8-dimethyl-5-(4-morpholinyl)-, ethyl ester [ACD/Index Name]
Ethyl 1-amino-8,8-dimethyl-5-(4-morpholinyl)-8,9-dihydro-6H-pyrano[4,3-d]thieno[2,3-b]pyridine-2-carboxylate [ACD/IUPAC Name]
Ethyl 1-amino-8,8-dimethyl-5-(morpholin-4-yl)-8,9-dihydro-6H-pyrano[4,3-d]thieno[2,3-b]pyridine-2-carboxylate
Ethyl-1-amino-8,8-dimethyl-5-(4-morpholinyl)-8,9-dihydro-6H-pyrano[4,3-d]thieno[2,3-b]pyridin-2-carboxylat [German] [ACD/IUPAC Name]
175648-68-7 [RN]
ethyl 1-amino-8,8-dimethyl-5-morpholin-4-yl-8,9-dihydro-6H-pyrano[4,3-d]thiopheno[2,3-b]pyridine-2-carboxylate
ethyl 1-amino-8,8-dimethyl-5-morpholino-8,9-dihydro-6H-pyrano[4,3-d]thieno[2,3-b]pyridine-2-carboxylate

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

BAS 00288760 [DBID]
ChemDiv1_003631 [DBID]
MLS000533373 [DBID]
SMR000140871 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 606.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.1±3.0 kJ/mol
    Flash Point: 320.4±31.5 °C
    Index of Refraction: 1.619
    Molar Refractivity: 106.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.04
    ACD/LogD (pH 5.5): 2.07
    ACD/BCF (pH 5.5): 10.90
    ACD/KOC (pH 5.5): 83.38
    ACD/LogD (pH 7.4): 3.26
    ACD/BCF (pH 7.4): 166.94
    ACD/KOC (pH 7.4): 1276.38
    Polar Surface Area: 115 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 54.5±3.0 dyne/cm
    Molar Volume: 302.5±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.66E-011  (Modified Grain method)
    Subcooled liquid VP: 6.36E-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):  11.7
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45080 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.052E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -16.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5276
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7802  (months      )
   Biowin4 (Primary Survey Model) :   2.8740  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2626
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0154
 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):  8.48E-007 Pa (6.36E-009 mm Hg)
  Log Koa (Koawin est  ): 19.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.54 
       Octanol/air (Koa) model:  3.43E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 286.3991 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.889 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2523
      Log Koc:  3.402 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.527 (BCF = 33.69)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.518E+014  hours   (3.549E+013 days)
    Half-Life from Model Lake : 9.292E+015  hours   (3.872E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       1.46e-009       0.896        1000       
   Water     11.3            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.219           1.3e+004     0          
     Persistence Time: 2.63e+003 hr

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