ChemSpider 2D Image | N-[2-(1-Cyclohexen-1-yl)ethyl]-N'-({3-[(4-methylphenyl)sulfonyl]-1,3-oxazinan-2-yl}methyl)ethanediamide | C22H31N3O5S

N-[2-(1-Cyclohexen-1-yl)ethyl]-N'-({3-[(4-methylphenyl)sulfonyl]-1,3-oxazinan-2-yl}methyl)ethanediamide

  • Molecular FormulaC22H31N3O5S
  • Average mass449.564 Da
  • Monoisotopic mass449.198456 Da
  • ChemSpider ID2524917

More details:

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

Ethanediamide, N1-[2-(1-cyclohexen-1-yl)ethyl]-N2-[[tetrahydro-3-[(4-methylphenyl)sulfonyl]-2H-1,3-oxazin-2-yl]methyl]- [ACD/Index Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-N'-({3-[(4-methylphenyl)sulfonyl]-1,3-oxazinan-2-yl}methyl)ethandiamid [German] [ACD/IUPAC Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-N'-({3-[(4-methylphenyl)sulfonyl]-1,3-oxazinan-2-yl}methyl)ethanediamide [ACD/IUPAC Name]
N-[2-(1-Cyclohexén-1-yl)éthyl]-N'-({3-[(4-méthylphényl)sulfonyl]-1,3-oxazinan-2-yl}méthyl)éthanediamide [French] [ACD/IUPAC Name]
872862-71-0 [RN]
N'-[2-(cyclohex-1-en-1-yl)ethyl]-N-{[3-(4-methylbenzenesulfonyl)-1,3-oxazinan-2-yl]methyl}ethanediamide
N1-(2-(cyclohex-1-en-1-yl)ethyl)-N2-((3-tosyl-1,3-oxazinan-2-yl)methyl)oxalamide

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

MLS000697441 [DBID]
SMR000238090 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.562
Molar Refractivity: 118.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 154.01
ACD/KOC (pH 5.5): 1280.75
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 154.01
ACD/KOC (pH 7.4): 1280.72
Polar Surface Area: 113 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 364.8±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  689.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-016  (Modified Grain method)
    Subcooled liquid VP: 3.22E-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):  4.169
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6273.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.774E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -13.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6611
   Biowin2 (Non-Linear Model)     :   0.3005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0137  (months      )
   Biowin4 (Primary Survey Model) :   3.5317  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0087
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1066
 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):  4.29E-011 Pa (3.22E-013 mm Hg)
  Log Koa (Koawin est  ): 16.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.99E+004 
       Octanol/air (Koa) model:  4.16E+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 = 271.8990 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.323 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    :  2962
      Log Koc:  3.472 

 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 = 1.605 (BCF = 40.23)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.804E+011  hours   (3.668E+010 days)
    Half-Life from Model Lake : 9.605E+012  hours   (4.002E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       0.00934         0.381        1000       
   Water     15.1            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  0.369           1.3e+004     0          
     Persistence Time: 1.67e+003 hr

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