ChemSpider 2D Image | N,2-Dimethyl-5-[4-(4-morpholinyl)-1-phthalazinyl]benzenesulfonamide | C20H22N4O3S

N,2-Dimethyl-5-[4-(4-morpholinyl)-1-phthalazinyl]benzenesulfonamide

  • Molecular FormulaC20H22N4O3S
  • Average mass398.479 Da
  • Monoisotopic mass398.141266 Da
  • ChemSpider ID4663359

More details:






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

Benzenesulfonamide, N,2-dimethyl-5-[4-(4-morpholinyl)-1-phthalazinyl]- [ACD/Index Name]
N,2-Diméthyl-5-[4-(4-morpholinyl)-1-phtalazinyl]benzènesulfonamide [French] [ACD/IUPAC Name]
N,2-Dimethyl-5-[4-(4-morpholinyl)-1-phthalazinyl]benzenesulfonamide [ACD/IUPAC Name]
N,2-Dimethyl-5-[4-(4-morpholinyl)-1-phthalazinyl]benzolsulfonamid [German] [ACD/IUPAC Name]
N,2-dimethyl-5-[4-(morpholin-4-yl)phthalazin-1-yl]benzenesulfonamide
2,N-Dimethyl-5-(4-morpholin-4-yl-phthalazin-1-yl)-benzenesulfonamide
333413-08-4 [RN]
N,2-DIMETHYL-5-(4-MORPHOLIN-4-YLPHTHALAZIN-1-YL)BENZENESULFONAMIDE

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

AG-690/15433976 [DBID]
ChemDiv1_006499 [DBID]
ZINC00669936 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 666.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.0±3.0 kJ/mol
    Flash Point: 357.1±34.3 °C
    Index of Refraction: 1.628
    Molar Refractivity: 108.4±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.67
    ACD/LogD (pH 5.5): 2.43
    ACD/BCF (pH 5.5): 38.22
    ACD/KOC (pH 5.5): 429.18
    ACD/LogD (pH 7.4): 2.58
    ACD/BCF (pH 7.4): 53.24
    ACD/KOC (pH 7.4): 597.80
    Polar Surface Area: 93 Å2
    Polarizability: 43.0±0.5 10-24cm3
    Surface Tension: 55.5±3.0 dyne/cm
    Molar Volume: 305.5±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) =  2.92
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  615.17  (Adapted Stein & Brown method)
        Melting Pt (deg C):  266.40  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.64E-014  (Modified Grain method)
        Subcooled liquid VP: 2.96E-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):  10.08
           log Kow used: 2.92 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1456.8 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.45E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.454E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.92  (KowWin est)
      Log Kaw used:  -13.740  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.660
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.0599
       Biowin2 (Non-Linear Model)     :   0.0004
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9803  (months      )
       Biowin4 (Primary Survey Model) :   2.9066  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3784
       Biowin6 (MITI Non-Linear Model):   0.0004
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.0954
     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):  3.95E-009 Pa (2.96E-011 mm Hg)
      Log Koa (Koawin est  ): 16.660
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  760 
           Octanol/air (Koa) model:  1.12E+004 
       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 = 101.8322 E-12 cm3/molecule-sec
          Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.260 Hrs
       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    :  2.016E+004
          Log Koc:  4.305 
    
     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 = 1.547 (BCF = 35.23)
           log Kow used: 2.92 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.45E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.626E+012  hours   (1.094E+011 days)
        Half-Life from Model Lake : 2.865E+013  hours   (1.194E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               5.06  percent
        Total biodegradation:        0.12  percent
        Total sludge adsorption:     4.95  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       0.000127        2.52         1000       
       Water     11.1            1.44e+003    1000       
       Soil      88.6            2.88e+003    1000       
       Sediment  0.231           1.3e+004     0          
         Persistence Time: 2.64e+003 hr
    
    
    
    
                        

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