ChemSpider 2D Image | N~2~-(2,3-Dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)ethyl]-N~2~-(methylsulfonyl)glycinamide | C15H23N3O5S

N2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)ethyl]-N2-(methylsulfonyl)glycinamide

  • Molecular FormulaC15H23N3O5S
  • Average mass357.425 Da
  • Monoisotopic mass357.135834 Da
  • ChemSpider ID12912175

More details:

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

Acetamide, 2-[(2,3-dihydro-1,4-benzodioxin-6-yl)(methylsulfonyl)amino]-N-[2-(dimethylamino)ethyl]- [ACD/Index Name]
N2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)ethyl]-N2-(methylsulfonyl)glycinamid [German] [ACD/IUPAC Name]
N2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)ethyl]-N2-(methylsulfonyl)glycinamide [ACD/IUPAC Name]
N2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-N-[2-(diméthylamino)éthyl]-N2-(méthylsulfonyl)glycinamide [French] [ACD/IUPAC Name]
2-[(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-methanesulfonyl-amino]-N-(2-dimethylamino-ethyl)-acetamide
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[2-(dimethylamino)ethyl]acetamide
928995-25-9 [RN]
N2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N1-[2-(dimethylamino)ethyl]-N2-(methylsulfonyl)glycinamide

    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: 1.575
    Molar Refractivity: 90.2±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: -0.95
    ACD/LogD (pH 5.5): -2.37
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.67
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.47
    Polar Surface Area: 97 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 55.5±3.0 dyne/cm
    Molar Volume: 273.1±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) =  -0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-011  (Modified Grain method)
    Subcooled liquid VP: 5.4E-009 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):  299.9
       log Kow used: -0.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2043e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.991E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.05  (KowWin est)
  Log Kaw used:  -14.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8461
   Biowin2 (Non-Linear Model)     :   0.9478
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9841  (months      )
   Biowin4 (Primary Survey Model) :   3.4037  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2946
   Biowin6 (MITI Non-Linear Model):   0.0511
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1377
 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):  7.2E-007 Pa (5.4E-009 mm Hg)
  Log Koa (Koawin est  ): 14.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17 
       Octanol/air (Koa) model:  33.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.4662 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.559 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  166.1
      Log Koc:  2.220 

 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: -0.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.875E+012  hours   (2.865E+011 days)
    Half-Life from Model Lake :   7.5E+013  hours   (3.125E+012 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       4.57e-007       1.12         1000       
   Water     48.9            1.44e+003    1000       
   Soil      51              2.88e+003    1000       
   Sediment  0.0958          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


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