ChemSpider 2D Image | N-{[3-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazolidin-2-yl]methyl}-N'-(2-phenylethyl)ethanediamide | C22H25N3O7S

N-{[3-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazolidin-2-yl]methyl}-N'-(2-phenylethyl)ethanediamide

  • Molecular FormulaC22H25N3O7S
  • Average mass475.515 Da
  • Monoisotopic mass475.141327 Da
  • ChemSpider ID18403121

More details:

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

Ethanediamide, N1-[[3-[(2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]-2-oxazolidinyl]methyl]-N2-(2-phenylethyl)- [ACD/Index Name]
N-{[3-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazolidin-2-yl]methyl}-N'-(2-phenylethyl)ethandiamid [German] [ACD/IUPAC Name]
N-{[3-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazolidin-2-yl]methyl}-N'-(2-phenylethyl)ethanediamide [ACD/IUPAC Name]
N-{[3-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazolidin-2-yl]méthyl}-N'-(2-phényléthyl)éthanediamide [French] [ACD/IUPAC Name]
868982-54-1 [RN]
N'-[[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)oxazolidin-2-yl]methyl]-N-phenethyl-oxamide
N-{[3-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-1,3-oxazolidin-2-yl]methyl}-N'-(2-phenylethyl)ethanediamide
N1-((3-((2,3-dihydrobenzo[b][1,4]dioxin-6-yl)sulfonyl)oxazolidin-2-yl)methyl)-N2-phenethyloxalamide

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: 1.603
Molar Refractivity: 119.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 21.98
ACD/KOC (pH 5.5): 317.88
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 21.98
ACD/KOC (pH 7.4): 317.86
Polar Surface Area: 132 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 55.8±3.0 dyne/cm
Molar Volume: 346.7±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) =  1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  729.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  319.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-017  (Modified Grain method)
    Subcooled liquid VP: 2.67E-014 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):  133.8
       log Kow used: 1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6877.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.80E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.939E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (KowWin est)
  Log Kaw used:  -17.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0407
   Biowin2 (Non-Linear Model)     :   0.9938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8622  (months      )
   Biowin4 (Primary Survey Model) :   3.6534  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1429
   Biowin6 (MITI Non-Linear Model):   0.0124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2566
 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):  3.56E-012 Pa (2.67E-014 mm Hg)
  Log Koa (Koawin est  ): 18.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.43E+005 
       Octanol/air (Koa) model:  1.37E+006 
   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 = 154.9850 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.828 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    :  569.6
      Log Koc:  2.756 

 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 = 0.098 (BCF = 1.253)
       log Kow used: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.8E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.66E+016  hours   (1.108E+015 days)
    Half-Life from Model Lake : 2.902E+017  hours   (1.209E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       4.34e-005       1.66         1000       
   Water     42.7            1.44e+003    1000       
   Soil      57.2            2.88e+003    1000       
   Sediment  0.0922          1.3e+004     0          
     Persistence Time: 1.3e+003 hr

Click to predict properties on the Chemicalize site


Advertisement