ChemSpider 2D Image | N~2~-(3-Methoxyphenyl)-N~2~-(methylsulfonyl)-N-[2-(4-morpholinyl)ethyl]glycinamide | C16H25N3O5S

N2-(3-Methoxyphenyl)-N2-(methylsulfonyl)-N-[2-(4-morpholinyl)ethyl]glycinamide

  • Molecular FormulaC16H25N3O5S
  • Average mass371.452 Da
  • Monoisotopic mass371.151489 Da
  • ChemSpider ID4993592

More details:

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

Acetamide, 2-[(3-methoxyphenyl)(methylsulfonyl)amino]-N-[2-(4-morpholinyl)ethyl]- [ACD/Index Name]
N2-(3-Methoxyphenyl)-N2-(methylsulfonyl)-N-[2-(4-morpholinyl)ethyl]glycinamid [German] [ACD/IUPAC Name]
N2-(3-Methoxyphenyl)-N2-(methylsulfonyl)-N-[2-(4-morpholinyl)ethyl]glycinamide [ACD/IUPAC Name]
N2-(3-Méthoxyphényl)-N2-(méthylsulfonyl)-N-[2-(4-morpholinyl)éthyl]glycinamide [French] [ACD/IUPAC Name]
N2-(3-methoxyphenyl)-N2-(methylsulfonyl)-N-[2-(morpholin-4-yl)ethyl]glycinamide
2-[Methanesulfonyl-(3-methoxy-phenyl)-amino]-N-(2-morpholin-4-yl-ethyl)-acetamide
2-[N-(3-METHOXYPHENYL)METHANESULFONAMIDO]-N-[2-(MORPHOLIN-4-YL)ETHYL]ACETAMIDE

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

ASN 12757101 [DBID]

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: 1.562
Molar Refractivity: 94.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: -0.51
ACD/LogD (pH 5.5): -1.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.41
ACD/LogD (pH 7.4): -0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.29
Polar Surface Area: 97 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 292.5±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) =  -0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-011  (Modified Grain method)
    Subcooled liquid VP: 2.46E-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):  495.4
       log Kow used: -0.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.440E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.40  (KowWin est)
  Log Kaw used:  -14.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3601
   Biowin2 (Non-Linear Model)     :   0.0484
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0025  (months      )
   Biowin4 (Primary Survey Model) :   3.2966  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1064
   Biowin6 (MITI Non-Linear Model):   0.0150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8288
 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):  3.28E-007 Pa (2.46E-009 mm Hg)
  Log Koa (Koawin est  ): 14.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.15 
       Octanol/air (Koa) model:  56.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 307.0550 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.081 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  85.65
      Log Koc:  1.933 

 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: -0.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.661E+013  hours   (1.109E+012 days)
    Half-Life from Model Lake : 2.903E+014  hours   (1.21E+013 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       2.74e-007       0.836        1000       
   Water     49.2            1.44e+003    1000       
   Soil      50.7            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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