ChemSpider 2D Image | N-(3-Isopropoxypropyl)-N~2~-(4-methoxyphenyl)-N~2~-(methylsulfonyl)glycinamide | C16H26N2O5S

N-(3-Isopropoxypropyl)-N2-(4-methoxyphenyl)-N2-(methylsulfonyl)glycinamide

  • Molecular FormulaC16H26N2O5S
  • Average mass358.453 Da
  • Monoisotopic mass358.156250 Da
  • ChemSpider ID2893818

More details:

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

Acetamide, 2-[(4-methoxyphenyl)(methylsulfonyl)amino]-N-[3-(1-methylethoxy)propyl]- [ACD/Index Name]
N-(3-Isopropoxypropyl)-N2-(4-methoxyphenyl)-N2-(methylsulfonyl)glycinamid [German] [ACD/IUPAC Name]
N-(3-Isopropoxypropyl)-N2-(4-methoxyphenyl)-N2-(methylsulfonyl)glycinamide [ACD/IUPAC Name]
N-(3-Isopropoxypropyl)-N2-(4-méthoxyphényl)-N2-(méthylsulfonyl)glycinamide [French] [ACD/IUPAC Name]
2-(4-methoxy-N-methylsulfonylanilino)-N-(3-propan-2-yloxypropyl)acetamide
2-[N-(4-METHOXYPHENYL)METHANESULFONAMIDO]-N-[3-(PROPAN-2-YLOXY)PROPYL]ACETAMIDE
756830-31-6 [RN]
N-(3-Isopropoxy-propyl)-2-[methanesulfonyl-(4-methoxy-phenyl)-amino]-acetamide
N-(3-ISOPROPOXYPROPYL)-2-[N-(4-METHOXYPHENYL)METHANESULFONAMIDO]ACETAMIDE
N2-(4-methoxyphenyl)-N2-(methylsulfonyl)-N-[3-(propan-2-yloxy)propyl]glycinamide

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

ZINC04682046 [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: 1.531
    Molar Refractivity: 93.0±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 0.20
    ACD/LogD (pH 5.5): 0.63
    ACD/BCF (pH 5.5): 1.78
    ACD/KOC (pH 5.5): 52.60
    ACD/LogD (pH 7.4): 0.63
    ACD/BCF (pH 7.4): 1.78
    ACD/KOC (pH 7.4): 52.60
    Polar Surface Area: 93 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 44.8±3.0 dyne/cm
    Molar Volume: 300.7±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) =  1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-010  (Modified Grain method)
    Subcooled liquid VP: 1.59E-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):  342
       log Kow used: 1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12538 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.972E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (KowWin est)
  Log Kaw used:  -10.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5716
   Biowin2 (Non-Linear Model)     :   0.3610
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2860  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6034  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1506
   Biowin6 (MITI Non-Linear Model):   0.0281
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5729
 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):  2.12E-006 Pa (1.59E-008 mm Hg)
  Log Koa (Koawin est  ): 12.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42 
       Octanol/air (Koa) model:  0.451 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.0616 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.419 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.84
      Log Koc:  1.953 

 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 = 0.388 (BCF = 2.444)
       log Kow used: 1.41 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.241E+009  hours   (1.351E+008 days)
    Half-Life from Model Lake : 3.536E+010  hours   (1.473E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.000324        4.84         1000       
   Water     34.6            900          1000       
   Soil      65.3            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement