ChemSpider 2D Image | N-[2-(1-Cyclohexen-1-yl)ethyl]-N'-{[3-(2-thienylsulfonyl)-1,3-oxazinan-2-yl]methyl}ethanediamide | C19H27N3O5S2

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

  • Molecular FormulaC19H27N3O5S2
  • Average mass441.565 Da
  • Monoisotopic mass441.139221 Da
  • ChemSpider ID3368814

More details:

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

Ethanediamide, N1-[2-(1-cyclohexen-1-yl)ethyl]-N2-[[tetrahydro-3-(2-thienylsulfonyl)-2H-1,3-oxazin-2-yl]methyl]- [ACD/Index Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-N'-{[3-(2-thienylsulfonyl)-1,3-oxazinan-2-yl]methyl}ethandiamid [German] [ACD/IUPAC Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-N'-{[3-(2-thienylsulfonyl)-1,3-oxazinan-2-yl]methyl}ethanediamide [ACD/IUPAC Name]
N-[2-(1-Cyclohexén-1-yl)éthyl]-N'-{[3-(2-thiénylsulfonyl)-1,3-oxazinan-2-yl]méthyl}éthanediamide [French] [ACD/IUPAC Name]
872986-83-9 [RN]
N'-[2-(cyclohex-1-en-1-yl)ethyl]-N-{[3-(thiophene-2-sulfonyl)-1,3-oxazinan-2-yl]methyl}ethanediamide
N1-(2-(cyclohex-1-en-1-yl)ethyl)-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: 1.576
Molar Refractivity: 111.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 37.81
ACD/KOC (pH 5.5): 468.63
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 37.81
ACD/KOC (pH 7.4): 468.62
Polar Surface Area: 141 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 338.0±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.14E-016  (Modified Grain method)
    Subcooled liquid VP: 4.62E-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):  19.56
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51581 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.96E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.230E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -13.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.816
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6103
   Biowin2 (Non-Linear Model)     :   0.2128
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1063  (months      )
   Biowin4 (Primary Survey Model) :   3.6118  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0172
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6394
 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):  6.16E-011 Pa (4.62E-013 mm Hg)
  Log Koa (Koawin est  ): 15.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.87E+004 
       Octanol/air (Koa) model:  1.61E+003 
   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 = 272.7122 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.239 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  991.5
      Log Koc:  2.996 

 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 = 1.045 (BCF = 11.08)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  6.96E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.768E+012  hours   (7.365E+010 days)
    Half-Life from Model Lake : 1.928E+013  hours   (8.035E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       0.00817         0.381        1000       
   Water     21.4            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  0.123           1.3e+004     0          
     Persistence Time: 1.52e+003 hr

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