ChemSpider 2D Image | N-(3-Carbamoyl-5,5-dimethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-2-yl)-N'-[2-(4-morpholinyl)ethyl]ethanediamide | C18H26N4O5S

N-(3-Carbamoyl-5,5-dimethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-2-yl)-N'-[2-(4-morpholinyl)ethyl]ethanediamide

  • Molecular FormulaC18H26N4O5S
  • Average mass410.488 Da
  • Monoisotopic mass410.162384 Da
  • ChemSpider ID6373719

More details:

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

Ethanediamide, N1-[3-(aminocarbonyl)-4,7-dihydro-5,5-dimethyl-5H-thieno[2,3-c]pyran-2-yl]-N2-[2-(4-morpholinyl)ethyl]- [ACD/Index Name]
N-(3-Carbamoyl-5,5-dimethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-2-yl)-N'-[2-(4-morpholinyl)ethyl]ethandiamid [German] [ACD/IUPAC Name]
N-(3-Carbamoyl-5,5-dimethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-2-yl)-N'-[2-(4-morpholinyl)ethyl]ethanediamide [ACD/IUPAC Name]
N-(3-Carbamoyl-5,5-diméthyl-4,7-dihydro-5H-thiéno[2,3-c]pyran-2-yl)-N'-[2-(4-morpholinyl)éthyl]éthanediamide [French] [ACD/IUPAC Name]
903589-36-6 [RN]
AC1OYY1F
AGN-PC-0M7RC4
AKOS005550210
MCULE-9530180683
MLS-0463031.0001
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.595
    Molar Refractivity: 105.5±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 4
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.16
    ACD/LogD (pH 5.5): 0.00
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.75
    ACD/LogD (pH 7.4): 0.73
    ACD/BCF (pH 7.4): 2.07
    ACD/KOC (pH 7.4): 57.54
    Polar Surface Area: 151 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 56.2±3.0 dyne/cm
    Molar Volume: 310.5±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) =  -0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  695.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-016  (Modified Grain method)
    Subcooled liquid VP: 2.21E-013 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):  571.6
       log Kow used: -0.76 (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 :   2.15E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.587E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.76  (KowWin est)
  Log Kaw used:  -23.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1533
   Biowin2 (Non-Linear Model)     :   0.0069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5703  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3423  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0763
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5075
 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):  2.95E-011 Pa (2.21E-013 mm Hg)
  Log Koa (Koawin est  ): 22.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E+005 
       Octanol/air (Koa) model:  4.85E+009 
   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 = 373.6316 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.612 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    :  29.82
      Log Koc:  1.475 

 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: -0.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.517E+021  hours   (2.299E+020 days)
    Half-Life from Model Lake : 6.019E+022  hours   (2.508E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.81e-011       0.687        1000       
   Water     53.8            4.32e+003    1000       
   Soil      46.1            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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