ChemSpider 2D Image | N-(4-{[3-(4-Morpholinyl)propyl]sulfamoyl}phenyl)acetamide | C15H23N3O4S

N-(4-{[3-(4-Morpholinyl)propyl]sulfamoyl}phenyl)acetamide

  • Molecular FormulaC15H23N3O4S
  • Average mass341.426 Da
  • Monoisotopic mass341.140930 Da
  • ChemSpider ID1605543

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

Acetamide, N-[4-[[[3-(4-morpholinyl)propyl]amino]sulfonyl]phenyl]- [ACD/Index Name]
N-(4-{[3-(4-Morpholinyl)propyl]sulfamoyl}phenyl)acetamid [German] [ACD/IUPAC Name]
N-(4-{[3-(4-Morpholinyl)propyl]sulfamoyl}phenyl)acetamide [ACD/IUPAC Name]
N-(4-{[3-(4-Morpholinyl)propyl]sulfamoyl}phényl)acétamide [French] [ACD/IUPAC Name]
77283-38-6 [RN]
Acetamide, N-[4-(3-morpholin-4-ylpropylsulfamoyl)phenyl]-
N-(4-(N-(3-morpholinopropyl)sulfamoyl)phenyl)acetamide
N-(4-{[(3-morpholin-4-ylpropyl)amino]sulfonyl}phenyl)acetamide
N-(4-{[3-(morpholin-4-yl)propyl]sulfamoyl}phenyl)acetamide
N-[4-(3-Morpholin-4-yl-propylsulfamoyl)-phenyl]-acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2940/0123812 [DBID]
BAS 07244203 [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: 1.566
Molar Refractivity: 88.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.52
ACD/LogD (pH 5.5): -1.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.90
Polar Surface Area: 96 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 270.7±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) =  0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.79E-011  (Modified Grain method)
    Subcooled liquid VP: 5.37E-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):  2912
       log Kow used: 0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0419e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.36E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.847E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.44  (KowWin est)
  Log Kaw used:  -15.585  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2425
   Biowin2 (Non-Linear Model)     :   0.0082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1270  (months      )
   Biowin4 (Primary Survey Model) :   3.2628  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0001
   Biowin6 (MITI Non-Linear Model):   0.0094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9273
 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):  7.16E-007 Pa (5.37E-009 mm Hg)
  Log Koa (Koawin est  ): 16.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.19 
       Octanol/air (Koa) model:  2.6E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.3567 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.772 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  161.3
      Log Koc:  2.208 

 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: 0.44 (estimated)

 Volatilization from Water:
    Henry LC:  6.36E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.701E+014  hours   (7.088E+012 days)
    Half-Life from Model Lake : 1.856E+015  hours   (7.732E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.78e-008       1.54         1000       
   Water     47.6            1.44e+003    1000       
   Soil      52.3            2.88e+003    1000       
   Sediment  0.095           1.3e+004     0          
     Persistence Time: 1.2e+003 hr

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