ChemSpider 2D Image | 2-({[4-(2-Hydroxyethyl)-1-piperazinyl](oxo)acetyl}amino)-5,5-dimethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxamide | C18H26N4O5S

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

  • Molecular FormulaC18H26N4O5S
  • Average mass410.488 Da
  • Monoisotopic mass410.162384 Da
  • ChemSpider ID6339198

More details:

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

1-Piperazineacetamide, N-[3-(aminocarbonyl)-4,7-dihydro-5,5-dimethyl-5H-thieno[2,3-c]pyran-2-yl]-4-(2-hydroxyethyl)-α-oxo- [ACD/Index Name]
2-({[4-(2-Hydroxyethyl)-1-piperazinyl](oxo)acetyl}amino)-5,5-dimethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxamid [German] [ACD/IUPAC Name]
2-({[4-(2-Hydroxyethyl)-1-piperazinyl](oxo)acetyl}amino)-5,5-dimethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxamide [ACD/IUPAC Name]
2-({2-[4-(2-Hydroxyéthyl)-1-pipérazinyl]-2-oxoacétyl}amino)-5,5-diméthyl-4,7-dihydro-5H-thiéno[2,3-c]pyrane-3-carboxamide [French] [ACD/IUPAC Name]
2-({[4-(2-hydroxyethyl)piperazin-1-yl](oxo)acetyl}amino)-5,5-dimethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxamide
2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoacetyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxamide
2-{2-[4-(2-Hydroxy-ethyl)-piperazin-1-yl]-2-oxo-acetylamino}-5,5-dimethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylic acid amide
903856-99-5 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.618
    Molar Refractivity: 105.3±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.76
    ACD/LogD (pH 5.5): -0.01
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 16.67
    ACD/LogD (pH 7.4): 0.32
    ACD/BCF (pH 7.4): 1.03
    ACD/KOC (pH 7.4): 35.29
    Polar Surface Area: 153 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 62.6±3.0 dyne/cm
    Molar Volume: 300.3±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) =  -1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-019  (Modified Grain method)
    Subcooled liquid VP: 3.42E-016 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):  1492
       log Kow used: -1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.122E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.24  (KowWin est)
  Log Kaw used:  -25.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6594
   Biowin2 (Non-Linear Model)     :   0.3948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7389  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4815  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0834
   Biowin6 (MITI Non-Linear Model):   0.0098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1175
 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):  4.56E-014 Pa (3.42E-016 mm Hg)
  Log Koa (Koawin est  ): 23.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.58E+007 
       Octanol/air (Koa) model:  2.33E+011 
   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 = 338.5517 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.747 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    :  11.7
      Log Koc:  1.068 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.015E+023  hours   (3.34E+022 days)
    Half-Life from Model Lake : 8.744E+024  hours   (3.643E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       7.77e-011       0.758        1000       
   Water     53.9            4.32e+003    1000       
   Soil      46              8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.51e+003 hr

    Click to predict properties on the Chemicalize site


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