ChemSpider 2D Image | N-(3-Methylbutyl)-N'-{[3-(2-thienylsulfonyl)-1,3-oxazinan-2-yl]methyl}ethanediamide | C16H25N3O5S2

N-(3-Methylbutyl)-N'-{[3-(2-thienylsulfonyl)-1,3-oxazinan-2-yl]methyl}ethanediamide

  • Molecular FormulaC16H25N3O5S2
  • Average mass403.517 Da
  • Monoisotopic mass403.123566 Da
  • ChemSpider ID18403690

More details:

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

Ethanediamide, N1-(3-methylbutyl)-N2-[[tetrahydro-3-(2-thienylsulfonyl)-2H-1,3-oxazin-2-yl]methyl]- [ACD/Index Name]
N-(3-Methylbutyl)-N'-{[3-(2-thienylsulfonyl)-1,3-oxazinan-2-yl]methyl}ethandiamid [German] [ACD/IUPAC Name]
N-(3-Methylbutyl)-N'-{[3-(2-thienylsulfonyl)-1,3-oxazinan-2-yl]methyl}ethanediamide [ACD/IUPAC Name]
N-(3-Méthylbutyl)-N'-{[3-(2-thiénylsulfonyl)-1,3-oxazinan-2-yl]méthyl}éthanediamide [French] [ACD/IUPAC Name]
869072-03-7 [RN]
N-(3-methylbutyl)-N'-{[3-(thiophene-2-sulfonyl)-1,3-oxazinan-2-yl]methyl}ethanediamide
N1-isopentyl-N2-((3-(thiophen-2-ylsulfonyl)-1,3-oxazinan-2-yl)methyl)oxalamide

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: 1.552
Molar Refractivity: 100.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.63
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 7.92
ACD/KOC (pH 5.5): 153.05
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 7.92
ACD/KOC (pH 7.4): 153.05
Polar Surface Area: 141 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 314.2±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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-014  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  415.6
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5879e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.50E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.338E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -13.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6284
   Biowin2 (Non-Linear Model)     :   0.3169
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1904  (months      )
   Biowin4 (Primary Survey Model) :   3.6667  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0389
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4108
 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):  1.37E-009 Pa (1.03E-011 mm Hg)
  Log Koa (Koawin est  ): 14.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E+003 
       Octanol/air (Koa) model:  90.4 
   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 = 183.6734 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.699 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    :  129.6
      Log Koc:  2.113 

 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: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  6.5E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.809E+012  hours   (7.539E+010 days)
    Half-Life from Model Lake : 1.974E+013  hours   (8.224E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.00114         1.4          1000       
   Water     43.4            1.44e+003    1000       
   Soil      56.5            2.88e+003    1000       
   Sediment  0.0928          1.3e+004     0          
     Persistence Time: 1.27e+003 hr

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