Found 2102 results

Search term: MF = 'C_{14}H_{22}N_{4}O_{4}'
ChemSpider 2D Image | 4,7-Di(4-morpholinyl)-4,5,6,7-tetrahydro-2,1,3-benzoxadiazole 1-oxide | C14H22N4O4

4,7-Di(4-morpholinyl)-4,5,6,7-tetrahydro-2,1,3-benzoxadiazole 1-oxide

  • Molecular FormulaC14H22N4O4
  • Average mass310.349 Da
  • Monoisotopic mass310.164093 Da
  • ChemSpider ID571674

More details:

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

1-Oxyde de 4,7-di(4-morpholinyl)-4,5,6,7-tétrahydro-2,1,3-benzoxadiazole [French] [ACD/IUPAC Name]
2,1,3-Benzoxadiazole, 4,5,6,7-tetrahydro-4,7-di-4-morpholinyl-, 1-oxide [ACD/Index Name]
4,7-Di(4-morpholinyl)-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-1-oxid [German] [ACD/IUPAC Name]
4,7-Di(4-morpholinyl)-4,5,6,7-tetrahydro-2,1,3-benzoxadiazole 1-oxide [ACD/IUPAC Name]
4,7-Di(morpholin-4-yl)-4,5,6,7-tetrahydro-2,1,3-benzoxadiazole 1-oxide
300839-58-1 [RN]
4,7-dimorpholin-4-yl-3-oxido-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-3-ium

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

MLS000038941 [DBID]
SMR000038442 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 456.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.7±3.0 kJ/mol
    Flash Point: 230.1±31.5 °C
    Index of Refraction: 1.704
    Molar Refractivity: 76.8±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -1.56
    ACD/LogD (pH 5.5): -1.17
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.28
    ACD/LogD (pH 7.4): -1.13
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.81
    Polar Surface Area: 76 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 64.7±7.0 dyne/cm
    Molar Volume: 197.8±7.0 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) =  -1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-008  (Modified Grain method)
    Subcooled liquid VP: 4.16E-007 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):  7.881e+005
       log Kow used: -1.01 (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 :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.718E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5059
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9842  (months      )
   Biowin4 (Primary Survey Model) :   2.8030  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2031
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9621
 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):  5.55E-005 Pa (4.16E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0541 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.661 
       Mackay model           :  0.812 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 332.9874 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.127 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.737 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  141.3
      Log Koc:  2.150 

 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: -1.01 (estimated)

 Volatilization from Water:
    Henry LC:  5.72E-015 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.807E+011  hours   (7.528E+009 days)
    Half-Life from Model Lake : 1.971E+012  hours   (8.212E+010 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       2.38e-007       0.771        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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