ChemSpider 2D Image | N~2~-(4-Ethoxyphenyl)-N-isobutyl-N~2~-(methylsulfonyl)glycinamide | C15H24N2O4S

N2-(4-Ethoxyphenyl)-N-isobutyl-N2-(methylsulfonyl)glycinamide

  • Molecular FormulaC15H24N2O4S
  • Average mass328.427 Da
  • Monoisotopic mass328.145691 Da
  • ChemSpider ID1690028

More details:

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

Acetamide, 2-[(4-ethoxyphenyl)(methylsulfonyl)amino]-N-(2-methylpropyl)- [ACD/Index Name]
N2-(4-ethoxyphenyl)-N-(2-methylpropyl)-N2-(methylsulfonyl)glycinamide
N2-(4-Ethoxyphenyl)-N-isobutyl-N2-(methylsulfonyl)glycinamid [German] [ACD/IUPAC Name]
N2-(4-Ethoxyphenyl)-N-isobutyl-N2-(methylsulfonyl)glycinamide [ACD/IUPAC Name]
N2-(4-Éthoxyphényl)-N-isobutyl-N2-(méthylsulfonyl)glycinamide [French] [ACD/IUPAC Name]
2-[(4-ethoxyphenyl)(methylsulfonyl)amino]-N-(2-methylpropyl)acetamide
2-[N-(4-ETHOXYPHENYL)METHANESULFONAMIDO]-N-(2-METHYLPROPYL)ACETAMIDE
N2-(4-ethoxyphenyl)-N1-isobutyl-N2-(methylsulfonyl)glycinamide

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

BAS 00794222 [DBID]
BIM-0011295.P001 [DBID]
CBMicro_011286 [DBID]
EU-0072366 [DBID]
MLS000108045 [DBID]
SMR000104008 [DBID]
ZINC02923142 [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: 1.536
Molar Refractivity: 86.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): 1.24
ACD/BCF (pH 5.5): 5.20
ACD/KOC (pH 5.5): 113.24
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 5.20
ACD/KOC (pH 7.4): 113.24
Polar Surface Area: 84 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 277.8±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.64E-010  (Modified Grain method)
    Subcooled liquid VP: 6.3E-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):  115.1
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2102.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.868E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -8.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9332
   Biowin2 (Non-Linear Model)     :   0.9639
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3611  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6564  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1890
   Biowin6 (MITI Non-Linear Model):   0.0474
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3417
 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):  8.4E-006 Pa (6.3E-008 mm Hg)
  Log Koa (Koawin est  ): 11.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.357 
       Octanol/air (Koa) model:  0.0311 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.928 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  0.713 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.9289 E-12 cm3/molecule-sec
      Half-Life =     0.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.384 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  485.4
      Log Koc:  2.686 

 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 = 0.978 (BCF = 9.496)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.634E+007  hours   (1.514E+006 days)
    Half-Life from Model Lake : 3.964E+008  hours   (1.652E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       0.00519         6.77         1000       
   Water     20.1            900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  0.098           8.1e+003     0          
     Persistence Time: 1.49e+003 hr

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