ChemSpider 2D Image | LSM-16947 | C22H25N3O5S

LSM-16947

  • Molecular FormulaC22H25N3O5S
  • Average mass443.516 Da
  • Monoisotopic mass443.151489 Da
  • ChemSpider ID572138

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

2-Furancarboxylic acid, 5-[1-amino-8,9-dihydro-8,8-dimethyl-5-(4-morpholinyl)-6H-pyrano[4,3-d]thieno[2,3-b]pyridin-2-yl]-, methyl ester [ACD/Index Name]
5-[1-Amino-8,8-diméthyl-5-(4-morpholinyl)-8,9-dihydro-6H-pyrano[4,3-d]thiéno[2,3-b]pyridin-2-yl]-2-furoate de méthyle [French] [ACD/IUPAC Name]
LSM-16947
Methyl 5-[1-amino-8,8-dimethyl-5-(4-morpholinyl)-8,9-dihydro-6H-pyrano[4,3-d]thieno[2,3-b]pyridin-2-yl]-2-furoate [ACD/IUPAC Name]
Methyl 5-[1-amino-8,8-dimethyl-5-(morpholin-4-yl)-8,9-dihydro-6H-pyrano[4,3-d]thieno[2,3-b]pyridin-2-yl]-2-furoate
Methyl-5-[1-amino-8,8-dimethyl-5-(4-morpholinyl)-8,9-dihydro-6H-pyrano[4,3-d]thieno[2,3-b]pyridin-2-yl]-2-furoat [German] [ACD/IUPAC Name]
361472-19-7 [RN]
5-(1-Amino-8,8-dimethyl-5-morpholin-4-yl-8,9-dihydro-6H-7-oxa-3-thia-4-aza-cyclopenta[a]naphthalen-2-yl)-furan-2-carboxylic acid methyl ester
methyl 5-(1-amino-8,8-dimethyl-5-morpholin-4-yl-8,9-dihydro-6H-pyrano[4,3-d]thiopheno[2,3-b]pyridin-2-yl)furan-2-carboxylate
methyl 5-(1-amino-8,8-dimethyl-5-morpholino-8,9-dihydro-6H-pyrano[4,3-d]thieno[2,3-b]pyridin-2-yl)furan-2-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv1_003094 [DBID]
MLS000069178 [DBID]
SMR000039064 [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: 687.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.8±3.0 kJ/mol
    Flash Point: 369.4±31.5 °C
    Index of Refraction: 1.627
    Molar Refractivity: 118.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.19
    ACD/LogD (pH 5.5): 1.50
    ACD/BCF (pH 5.5): 3.51
    ACD/KOC (pH 5.5): 31.93
    ACD/LogD (pH 7.4): 2.84
    ACD/BCF (pH 7.4): 78.34
    ACD/KOC (pH 7.4): 712.89
    Polar Surface Area: 128 Å2
    Polarizability: 46.9±0.5 10-24cm3
    Surface Tension: 54.9±3.0 dyne/cm
    Molar Volume: 334.1±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-013  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  2.549
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7250 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 :   7.87E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.654E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -17.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5524
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6652  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7990  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4504
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2322
 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):  1.64E-008 Pa (1.23E-010 mm Hg)
  Log Koa (Koawin est  ): 20.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  183 
       Octanol/air (Koa) model:  1.49E+008 
   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 = 307.5595 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.039 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.801E+004
      Log Koc:  4.447 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.048E-001  L/mol-sec
  Kb Half-Life at pH 8:      76.574  days   
  Kb Half-Life at pH 7:       2.096  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.832 (BCF = 67.85)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  7.87E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.567E+016  hours   (6.528E+014 days)
    Half-Life from Model Lake : 1.709E+017  hours   (7.122E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       1.87e-009       0.835        1000       
   Water     5.42            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.329           3.89e+004    0          
     Persistence Time: 7.21e+003 hr

    Click to predict properties on the Chemicalize site


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