ChemSpider 2D Image | N~2~-[(4-Methoxyphenyl)sulfonyl]-N-(3-methoxypropyl)-N~2~-(2-phenylethyl)glycinamide | C21H28N2O5S

N2-[(4-Methoxyphenyl)sulfonyl]-N-(3-methoxypropyl)-N2-(2-phenylethyl)glycinamide

  • Molecular FormulaC21H28N2O5S
  • Average mass420.522 Da
  • Monoisotopic mass420.171906 Da
  • ChemSpider ID2164185

More details:

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

Acetamide, 2-[[(4-methoxyphenyl)sulfonyl](2-phenylethyl)amino]-N-(3-methoxypropyl)- [ACD/Index Name]
N2-[(4-Methoxyphenyl)sulfonyl]-N-(3-methoxypropyl)-N2-(2-phenylethyl)glycinamid [German] [ACD/IUPAC Name]
N2-[(4-Methoxyphenyl)sulfonyl]-N-(3-methoxypropyl)-N2-(2-phenylethyl)glycinamide [ACD/IUPAC Name]
N2-[(4-Méthoxyphényl)sulfonyl]-N-(3-méthoxypropyl)-N2-(2-phényléthyl)glycinamide [French] [ACD/IUPAC Name]
2-[(4-Methoxy-benzenesulfonyl)-phenethyl-amino]-N-(3-methoxy-propyl)-acetamide
2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-(3-methoxypropyl)acetamide
2-[(4-METHOXYPHENYL)SULFONYL-PHENETHYLAMINO]-N-(3-METHOXYPROPYL)ACETAMIDE
381192-32-1 [RN]
N-(3-METHOXYPROPYL)-2-[N-(2-PHENYLETHYL)4-METHOXYBENZENESULFONAMIDO]ACETAMIDE
N2-[(4-methoxyphenyl)sulfonyl]-N1-(3-methoxypropyl)-N2-(2-phenylethyl)glycinamide

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

BAS 02174393 [DBID]
ZINC04811634 [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: 1.558
    Molar Refractivity: 113.1±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 0
    ACD/LogP: 3.77
    ACD/LogD (pH 5.5): 3.15
    ACD/BCF (pH 5.5): 146.32
    ACD/KOC (pH 5.5): 1234.59
    ACD/LogD (pH 7.4): 3.15
    ACD/BCF (pH 7.4): 146.32
    ACD/KOC (pH 7.4): 1234.59
    Polar Surface Area: 93 Å2
    Polarizability: 44.8±0.5 10-24cm3
    Surface Tension: 46.5±3.0 dyne/cm
    Molar Volume: 351.0±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-013  (Modified Grain method)
    Subcooled liquid VP: 1.44E-010 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):  43.39
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.286 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.828E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -13.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7248
   Biowin2 (Non-Linear Model)     :   0.7158
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0960  (months      )
   Biowin4 (Primary Survey Model) :   3.4502  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0506
   Biowin6 (MITI Non-Linear Model):   0.0125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6027
 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):  1.92E-008 Pa (1.44E-010 mm Hg)
  Log Koa (Koawin est  ): 15.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  156 
       Octanol/air (Koa) model:  355 
   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 =  50.6881 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.532 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    :  1.146E+004
      Log Koc:  4.059 

 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 = 0.852 (BCF = 7.107)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.783E+011  hours   (2.826E+010 days)
    Half-Life from Model Lake :   7.4E+012  hours   (3.083E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       0.000135        5.06         1000       
   Water     22.7            1.44e+003    1000       
   Soil      77.2            2.88e+003    1000       
   Sediment  0.092           1.3e+004     0          
     Persistence Time: 1.91e+003 hr

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