ChemSpider 2D Image | N-{3-Methoxy-4-[2-(4-morpholinyl)-2-oxoethoxy]phenyl}-7-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide | C22H25N3O8S

N-{3-Methoxy-4-[2-(4-morpholinyl)-2-oxoethoxy]phenyl}-7-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide

  • Molecular FormulaC22H25N3O8S
  • Average mass491.514 Da
  • Monoisotopic mass491.136230 Da
  • ChemSpider ID4471597

More details:

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

2H-1,4-Benzoxazine-6-sulfonamide, 3,4-dihydro-N-[3-methoxy-4-[2-(4-morpholinyl)-2-oxoethoxy]phenyl]-7-methyl-3-oxo- [ACD/Index Name]
N-{3-Methoxy-4-[2-(4-morpholinyl)-2-oxoethoxy]phenyl}-7-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-sulfonamid [German] [ACD/IUPAC Name]
N-{3-Methoxy-4-[2-(4-morpholinyl)-2-oxoethoxy]phenyl}-7-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide [ACD/IUPAC Name]
N-{3-Méthoxy-4-[2-(4-morpholinyl)-2-oxoéthoxy]phényl}-7-méthyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide [French] [ACD/IUPAC Name]
6-({[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]amino}sulfonyl)-7-methyl-2H,4H-benzo[e]1,4-oxazin-3-one
893774-87-3 [RN]
MFCD07800706
morpholine, 4-[[4-[[(3,4-dihydro-7-methyl-3-oxo-2H-1,4-benzoxazin-6-yl)sulfonyl]amino]-2-methoxyphenoxy]acetyl]-
N-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-7-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
N-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-7-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4123/0175816 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.611
    Molar Refractivity: 120.9±0.4 cm3
    #H bond acceptors: 11
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 1.01
    ACD/LogD (pH 5.5): 1.48
    ACD/BCF (pH 5.5): 7.87
    ACD/KOC (pH 5.5): 152.26
    ACD/LogD (pH 7.4): 1.36
    ACD/BCF (pH 7.4): 5.89
    ACD/KOC (pH 7.4): 113.95
    Polar Surface Area: 141 Å2
    Polarizability: 47.9±0.5 10-24cm3
    Surface Tension: 59.0±3.0 dyne/cm
    Molar Volume: 348.0±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) =  -1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  703.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.39E-017  (Modified Grain method)
    Subcooled liquid VP: 1.37E-013 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):  293.1
       log Kow used: -1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5581 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.076E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.02  (KowWin est)
  Log Kaw used:  -18.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9817
   Biowin2 (Non-Linear Model)     :   0.9911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8193  (months      )
   Biowin4 (Primary Survey Model) :   3.7696  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3183
   Biowin6 (MITI Non-Linear Model):   0.0287
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4110
 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):  1.83E-011 Pa (1.37E-013 mm Hg)
  Log Koa (Koawin est  ): 17.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E+005 
       Octanol/air (Koa) model:  2.33E+005 
   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 = 270.8331 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.435 Min
   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    :  925.4
      Log Koc:  2.966 

 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: -1.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.282E+017  hours   (2.201E+016 days)
    Half-Life from Model Lake : 5.762E+018  hours   (2.401E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       4.41e-007       0.948        1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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