ChemSpider 2D Image | 5,5-Dimethyl-2-{[oxo(1-pyrrolidinyl)acetyl]amino}-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxamide | C16H21N3O4S

5,5-Dimethyl-2-{[oxo(1-pyrrolidinyl)acetyl]amino}-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxamide

  • Molecular FormulaC16H21N3O4S
  • Average mass351.421 Da
  • Monoisotopic mass351.125275 Da
  • ChemSpider ID6338929

More details:






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

1-Pyrrolidineacetamide, N-[3-(aminocarbonyl)-4,7-dihydro-5,5-dimethyl-5H-thieno[2,3-c]pyran-2-yl]-α-oxo- [ACD/Index Name]
5,5-Diméthyl-2-{[2-oxo-2-(1-pyrrolidinyl)acétyl]amino}-4,7-dihydro-5H-thiéno[2,3-c]pyrane-3-carboxamide [French] [ACD/IUPAC Name]
5,5-Dimethyl-2-{[oxo(1-pyrrolidinyl)acetyl]amino}-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxamid [German] [ACD/IUPAC Name]
5,5-Dimethyl-2-{[oxo(1-pyrrolidinyl)acetyl]amino}-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxamide [ACD/IUPAC Name]
2-[(2-keto-2-pyrrolidino-acetyl)amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxamide
5,5-Dimethyl-2-(2-oxo-2-pyrrolidin-1-yl-acetylamino)-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylic acid amide
5,5-dimethyl-2-[(2-oxo-2-pyrrolidin-1-ylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxamide
5,5-dimethyl-2-{[oxo(pyrrolidin-1-yl)acetyl]amino}-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxamide
903184-64-5 [RN]

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

ZINC06669629 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.627
Molar Refractivity: 90.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 0.78
ACD/BCF (pH 5.5): 2.32
ACD/KOC (pH 5.5): 63.54
ACD/LogD (pH 7.4): 0.78
ACD/BCF (pH 7.4): 2.32
ACD/KOC (pH 7.4): 63.50
Polar Surface Area: 130 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 62.6±3.0 dyne/cm
Molar Volume: 256.5±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) =  1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-013  (Modified Grain method)
    Subcooled liquid VP: 6.82E-011 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):  827
       log Kow used: 1.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2677e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.14E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.029E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.01  (KowWin est)
  Log Kaw used:  -17.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.488
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7341
   Biowin2 (Non-Linear Model)     :   0.8201
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9643  (months      )
   Biowin4 (Primary Survey Model) :   3.7253  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0840
   Biowin6 (MITI Non-Linear Model):   0.0192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2273
 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):  9.09E-009 Pa (6.82E-011 mm Hg)
  Log Koa (Koawin est  ): 18.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  330 
       Octanol/air (Koa) model:  7.55E+005 
   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 = 234.7561 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.547 Hrs
   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    :  85.66
      Log Koc:  1.933 

 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 = 0.081 (BCF = 1.204)
       log Kow used: 1.01 (estimated)

 Volatilization from Water:
    Henry LC:  8.14E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.348E+016  hours   (5.618E+014 days)
    Half-Life from Model Lake : 1.471E+017  hours   (6.129E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       2e-008          1.09         1000       
   Water     43.1            1.44e+003    1000       
   Soil      56.8            2.88e+003    1000       
   Sediment  0.0924          1.3e+004     0          
     Persistence Time: 1.29e+003 hr




                    

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