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Search term: MF = 'C_{22}H_{19}ClN_{4}O_{2}S'
ChemSpider 2D Image | 5-{4-[(4-Chlorophenyl)amino]-1-phthalazinyl}-N,2-dimethylbenzenesulfonamide | C22H19ClN4O2S

5-{4-[(4-Chlorophenyl)amino]-1-phthalazinyl}-N,2-dimethylbenzenesulfonamide

  • Molecular FormulaC22H19ClN4O2S
  • Average mass438.930 Da
  • Monoisotopic mass438.091736 Da
  • ChemSpider ID1174750

More details:

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

5-{4-[(4-Chlorophényl)amino]-1-phtalazinyl}-N,2-diméthylbenzènesulfonamide [French] [ACD/IUPAC Name]
5-{4-[(4-Chlorophenyl)amino]-1-phthalazinyl}-N,2-dimethylbenzenesulfonamide [ACD/IUPAC Name]
5-{4-[(4-chlorophenyl)amino]phthalazin-1-yl}-N,2-dimethylbenzenesulfonamide
5-{4-[(4-Chlorphenyl)amino]-1-phthalazinyl}-N,2-dimethylbenzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 5-[4-[(4-chlorophenyl)amino]-1-phthalazinyl]-N,2-dimethyl- [ACD/Index Name]
375356-69-7 [RN]
5-[4-(4-chloroanilino)phthalazin-1-yl]-N,2-dimethylbenzenesulfonamide
5-[4-(4-Chloro-phenylamino)-phthalazin-1-yl]-2,N-dimethyl-benzenesulfonamide
5-{(4Z)-4-[(4-chlorophenyl)imino]-3,4-dihydrophthalazin-1-yl}-N,2-dimethylbenzenesulfonamide

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

ZINC01169816 [DBID]
ZINC01297307 [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: 669.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.3±3.0 kJ/mol
    Flash Point: 358.4±34.3 °C
    Index of Refraction: 1.669
    Molar Refractivity: 119.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.73
    ACD/LogD (pH 5.5): 4.75
    ACD/BCF (pH 5.5): 2319.35
    ACD/KOC (pH 5.5): 8595.15
    ACD/LogD (pH 7.4): 4.80
    ACD/BCF (pH 7.4): 2640.29
    ACD/KOC (pH 7.4): 9784.51
    Polar Surface Area: 92 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 61.2±3.0 dyne/cm
    Molar Volume: 320.1±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-015  (Modified Grain method)
    Subcooled liquid VP: 2.41E-012 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):  0.08186
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58466 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.90E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.194E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -13.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1771
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8128  (months      )
   Biowin4 (Primary Survey Model) :   2.8722  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6129
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3451
 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):  3.21E-010 Pa (2.41E-012 mm Hg)
  Log Koa (Koawin est  ): 18.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.34E+003 
       Octanol/air (Koa) model:  1.2E+006 
   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 =  69.8030 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.839 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    :  3.21E+005
      Log Koc:  5.507 

 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 = 3.204 (BCF = 1599)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  5.9E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.079E+012  hours   (8.663E+010 days)
    Half-Life from Model Lake : 2.268E+013  hours   (9.45E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       0.00167         3.68         1000       
   Water     5.94            1.44e+003    1000       
   Soil      73              2.88e+003    1000       
   Sediment  21.1            1.3e+004     0          
     Persistence Time: 3.54e+003 hr

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