ChemSpider 2D Image | N-[5-(3-Methyl-4-oxo-3,4-dihydro-1-phthalazinyl)-2-(4-morpholinyl)phenyl]methanesulfonamide | C20H22N4O4S

N-[5-(3-Methyl-4-oxo-3,4-dihydro-1-phthalazinyl)-2-(4-morpholinyl)phenyl]methanesulfonamide

  • Molecular FormulaC20H22N4O4S
  • Average mass414.478 Da
  • Monoisotopic mass414.136169 Da
  • ChemSpider ID1097821

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

Methanesulfonamide, N-[5-(3,4-dihydro-3-methyl-4-oxo-1-phthalazinyl)-2-(4-morpholinyl)phenyl]- [ACD/Index Name]
N-[5-(3-Méthyl-4-oxo-3,4-dihydro-1-phtalazinyl)-2-(4-morpholinyl)phényl]méthanesulfonamide [French] [ACD/IUPAC Name]
N-[5-(3-Methyl-4-oxo-3,4-dihydro-1-phthalazinyl)-2-(4-morpholinyl)phenyl]methanesulfonamide [ACD/IUPAC Name]
N-[5-(3-Methyl-4-oxo-3,4-dihydro-1-phthalazinyl)-2-(4-morpholinyl)phenyl]methansulfonamid [German] [ACD/IUPAC Name]
684235-33-4 [RN]
AC1LPMZV
AGN-PC-0K3G11
AKOS000665219
HMS1698M01
MolPort-002-001-428
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05463020 [DBID]
EU-0081460 [DBID]
ZINC01135707 [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: 627.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.9±3.0 kJ/mol
    Flash Point: 333.4±34.3 °C
    Index of Refraction: 1.674
    Molar Refractivity: 110.2±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.10
    ACD/LogD (pH 5.5): 1.41
    ACD/BCF (pH 5.5): 6.98
    ACD/KOC (pH 5.5): 139.66
    ACD/LogD (pH 7.4): 1.36
    ACD/BCF (pH 7.4): 6.13
    ACD/KOC (pH 7.4): 122.71
    Polar Surface Area: 100 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 56.8±7.0 dyne/cm
    Molar Volume: 293.7±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) =  1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-013  (Modified Grain method)
    Subcooled liquid VP: 6.66E-011 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):  322.9
       log Kow used: 1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  108.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.07E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.023E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (KowWin est)
  Log Kaw used:  -15.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0024
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0197  (months      )
   Biowin4 (Primary Survey Model) :   2.9520  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4671
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8032
 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):  8.88E-009 Pa (6.66E-011 mm Hg)
  Log Koa (Koawin est  ): 16.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  338 
       Octanol/air (Koa) model:  7.26E+003 
   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 = 291.4374 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.425 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    :  2913
      Log Koc:  3.464 

 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 = 0.100 (BCF = 1.258)
       log Kow used: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  9.07E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.314E+014  hours   (5.476E+012 days)
    Half-Life from Model Lake : 1.434E+015  hours   (5.974E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       2.27e-006       0.881        1000       
   Water     42.7            1.44e+003    1000       
   Soil      57.2            2.88e+003    1000       
   Sediment  0.0922          1.3e+004     0          
     Persistence Time: 1.3e+003 hr

    Click to predict properties on the Chemicalize site


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