ChemSpider 2D Image | N-(2-Methoxyethyl)-N~2~-[(2,3,5,6-tetramethylphenyl)sulfonyl]glycinamide | C15H24N2O4S

N-(2-Methoxyethyl)-N2-[(2,3,5,6-tetramethylphenyl)sulfonyl]glycinamide

  • Molecular FormulaC15H24N2O4S
  • Average mass328.427 Da
  • Monoisotopic mass328.145691 Da
  • ChemSpider ID1653672

More details:

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

Acetamide, N-(2-methoxyethyl)-2-[[(2,3,5,6-tetramethylphenyl)sulfonyl]amino]- [ACD/Index Name]
N-(2-methoxyethyl)-2-{[(2,3,5,6-tetramethylphenyl)sulfonyl]amino}acetamide
N-(2-Methoxyethyl)-N2-[(2,3,5,6-tetramethylphenyl)sulfonyl]glycinamid [German] [ACD/IUPAC Name]
N-(2-Methoxyethyl)-N2-[(2,3,5,6-tetramethylphenyl)sulfonyl]glycinamide [ACD/IUPAC Name]
N-(2-Méthoxyéthyl)-N2-[(2,3,5,6-tétraméthylphényl)sulfonyl]glycinamide [French] [ACD/IUPAC Name]
690644-48-5 [RN]
N-(2-methoxyethyl)-2-(2,3,5,6-tetramethylbenzenesulfonamido)acetamide
N-(2-methoxyethyl)-2-(2,3,5,6-tetramethylphenylsulfonamido)acetamide
N1-(2-methoxyethyl)-N2-[(2,3,5,6-tetramethylphenyl)sulfonyl]glycinamide

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

AQ-750/42209191 [DBID]
ZINC02859540 [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: 1.521
Molar Refractivity: 86.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 12.43
ACD/KOC (pH 5.5): 211.39
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 12.18
ACD/KOC (pH 7.4): 207.13
Polar Surface Area: 93 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 283.5±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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-010  (Modified Grain method)
    Subcooled liquid VP: 2.29E-008 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):  754.5
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4127.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.277E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -11.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.456
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6727
   Biowin2 (Non-Linear Model)     :   0.4788
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1111  (months      )
   Biowin4 (Primary Survey Model) :   3.2955  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1859
   Biowin6 (MITI Non-Linear Model):   0.0287
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5732
 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):  3.05E-006 Pa (2.29E-008 mm Hg)
  Log Koa (Koawin est  ): 12.456
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.701 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.0683 E-12 cm3/molecule-sec
      Half-Life =     0.281 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.372 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  667.3
      Log Koc:  2.824 

 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 = 0.241 (BCF = 1.742)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.472E+009  hours   (3.113E+008 days)
    Half-Life from Model Lake : 8.151E+010  hours   (3.396E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       7.92e-005       6.74         1000       
   Water     40.1            1.44e+003    1000       
   Soil      59.9            2.88e+003    1000       
   Sediment  0.0909          1.3e+004     0          
     Persistence Time: 1.36e+003 hr

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