ChemSpider 2D Image | N-(4-Methoxyphenyl)-4-morpholinesulfonamide | C11H16N2O4S

N-(4-Methoxyphenyl)-4-morpholinesulfonamide

  • Molecular FormulaC11H16N2O4S
  • Average mass272.321 Da
  • Monoisotopic mass272.083069 Da
  • ChemSpider ID4962599

More details:

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

4-Morpholinesulfonamide, N-(4-methoxyphenyl)- [ACD/Index Name]
N-(4-Methoxyphenyl)-4-morpholinesulfonamide [ACD/IUPAC Name]
N-(4-Méthoxyphényl)-4-morpholinesulfonamide [French] [ACD/IUPAC Name]
N-(4-Methoxyphenyl)-4-morpholinsulfonamid [German] [ACD/IUPAC Name]
N-(4-Methoxyphenyl)morpholine-4-sulfonamide
90470-86-3 [RN]
AC1O5MM7
AGN-PC-0LTRSN
AKOS002266478
CHEMBL1441014
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-124/43382929 [DBID]
MLS-0067093.P001 [DBID]
ZINC06703482 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 428.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.4±3.0 kJ/mol
    Flash Point: 213.0±31.5 °C
    Index of Refraction: 1.594
    Molar Refractivity: 67.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.24
    ACD/LogD (pH 5.5): 0.41
    ACD/BCF (pH 5.5): 1.19
    ACD/KOC (pH 5.5): 39.42
    ACD/LogD (pH 7.4): 0.22
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 25.58
    Polar Surface Area: 76 Å2
    Polarizability: 26.8±0.5 10-24cm3
    Surface Tension: 56.8±5.0 dyne/cm
    Molar Volume: 199.5±5.0 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) =  0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.25E-007  (Modified Grain method)
    Subcooled liquid VP: 9.67E-006 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):  3382
       log Kow used: 0.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18895 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.503E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.84  (KowWin est)
  Log Kaw used:  -8.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4025
   Biowin2 (Non-Linear Model)     :   0.1151
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5306  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5222  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2109
   Biowin6 (MITI Non-Linear Model):   0.0645
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1845
 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):  0.00129 Pa (9.67E-006 mm Hg)
  Log Koa (Koawin est  ): 9.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00233 
       Octanol/air (Koa) model:  0.00121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0775 
       Mackay model           :  0.157 
       Octanol/air (Koa) model:  0.0881 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.5481 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.140 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.117 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.53
      Log Koc:  1.372 

 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: 0.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.809E+007  hours   (1.17E+006 days)
    Half-Life from Model Lake : 3.064E+008  hours   (1.277E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000501        2.28         1000       
   Water     42.2            900          1000       
   Soil      57.7            1.8e+003     1000       
   Sediment  0.0867          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

    Click to predict properties on the Chemicalize site


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