ChemSpider 2D Image | Ethyl 5,5-dimethyl-2-{[4-(4-morpholinyl)butanoyl]amino}-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylate | C20H30N2O5S

Ethyl 5,5-dimethyl-2-{[4-(4-morpholinyl)butanoyl]amino}-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylate

  • Molecular FormulaC20H30N2O5S
  • Average mass410.528 Da
  • Monoisotopic mass410.187531 Da
  • ChemSpider ID1144110

More details:

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

5,5-Diméthyl-2-{[4-(4-morpholinyl)butanoyl]amino}-4,7-dihydro-5H-thiéno[2,3-c]pyrane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
5H-Thieno[2,3-c]pyran-3-carboxylic acid, 4,7-dihydro-5,5-dimethyl-2-[[4-(4-morpholinyl)-1-oxobutyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 5,5-dimethyl-2-{[4-(4-morpholinyl)butanoyl]amino}-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylate [ACD/IUPAC Name]
Ethyl-5,5-dimethyl-2-{[4-(4-morpholinyl)butanoyl]amino}-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylat [German] [ACD/IUPAC Name]
118005-56-4 [RN]
5,5-Dimethyl-2-(4-morpholin-4-yl-butyrylamino)-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylic acid ethyl ester
ethyl 5,5-dimethyl-2-(4-morpholin-4-ylbutanoylamino)-4,5-dihydro-7H-thiopheno[2,3-c]pyran-3-carboxylate
ethyl 5,5-dimethyl-2-(4-morpholin-4-ylbutanoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
ethyl 5,5-dimethyl-2-(4-morpholinobutanamido)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
ethyl 5,5-dimethyl-2-{[4-(morpholin-4-yl)butanoyl]amino}-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylate

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

BAS 01913926 [DBID]
MLS000529345 [DBID]
SMR000121820 [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: 617.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.6±3.0 kJ/mol
    Flash Point: 327.5±31.5 °C
    Index of Refraction: 1.556
    Molar Refractivity: 109.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.02
    ACD/LogD (pH 5.5): 1.35
    ACD/BCF (pH 5.5): 2.57
    ACD/KOC (pH 5.5): 23.77
    ACD/LogD (pH 7.4): 2.78
    ACD/BCF (pH 7.4): 69.25
    ACD/KOC (pH 7.4): 641.62
    Polar Surface Area: 105 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 46.3±3.0 dyne/cm
    Molar Volume: 340.3±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.45E-012  (Modified Grain method)
    Subcooled liquid VP: 1.57E-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):  39.53
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10013 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.155E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -16.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0928
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8188  (months      )
   Biowin4 (Primary Survey Model) :   3.1604  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1133
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2275
 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):  2.09E-007 Pa (1.57E-009 mm Hg)
  Log Koa (Koawin est  ): 18.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.3 
       Octanol/air (Koa) model:  4.37E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.8151 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.563 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  88.38
      Log Koc:  1.946 

 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 = 0.944 (BCF = 8.797)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.244E+014  hours   (2.601E+013 days)
    Half-Life from Model Lake : 6.811E+015  hours   (2.838E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       1.13e-008       1.13         1000       
   Water     20.3            1.44e+003    1000       
   Soil      79.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 2.03e+003 hr

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