Found 1 result

Search term: TVEMANRHCYGEAP (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 5-[4-(Benzylamino)-1-phthalazinyl]-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide | C24H24N4O3S

5-[4-(Benzylamino)-1-phthalazinyl]-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide

  • Molecular FormulaC24H24N4O3S
  • Average mass448.537 Da
  • Monoisotopic mass448.156921 Da
  • ChemSpider ID2179684

More details:

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

5-[4-(Benzylamino)-1-phtalazinyl]-N-(2-hydroxyéthyl)-2-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
5-[4-(Benzylamino)-1-phthalazinyl]-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide [ACD/IUPAC Name]
5-[4-(Benzylamino)-1-phthalazinyl]-N-(2-hydroxyethyl)-2-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
5-[4-(benzylamino)phthalazin-1-yl]-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide
Benzenesulfonamide, N-(2-hydroxyethyl)-2-methyl-5-[4-[(phenylmethyl)amino]-1-phthalazinyl]- [ACD/Index Name]
375352-28-6 [RN]
5-(4-Benzylamino-phthalazin-1-yl)-N-(2-hydroxy-ethyl)-2-methyl-benzenesulfonamide
5-[4-(BENZYLAMINO)PHTHALAZIN-1-YL]-N-(2-HYDROXYETHYL)-2-METHYLBENZENE-1-SULFONAMIDE

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

BAS 03161199 [DBID]
ZINC01824218 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 728.0±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 111.6±3.0 kJ/mol
    Flash Point: 394.1±35.7 °C
    Index of Refraction: 1.669
    Molar Refractivity: 125.5±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.27
    ACD/LogD (pH 5.5): 3.21
    ACD/BCF (pH 5.5): 138.03
    ACD/KOC (pH 5.5): 968.38
    ACD/LogD (pH 7.4): 3.52
    ACD/BCF (pH 7.4): 275.78
    ACD/KOC (pH 7.4): 1934.76
    Polar Surface Area: 113 Å2
    Polarizability: 49.7±0.5 10-24cm3
    Surface Tension: 65.1±3.0 dyne/cm
    Molar Volume: 336.3±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  704.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-020  (Modified Grain method)
    Subcooled liquid VP: 6.75E-017 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):  2.862
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.584 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.362E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -18.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6417
   Biowin2 (Non-Linear Model)     :   0.1451
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1801  (months      )
   Biowin4 (Primary Survey Model) :   3.1580  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4356
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5631
 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):  9E-015 Pa (6.75E-017 mm Hg)
  Log Koa (Koawin est  ): 21.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.33E+008 
       Octanol/air (Koa) model:  7.5E+008 
   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 =  42.7391 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.003 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    :  1.691E+005
      Log Koc:  5.228 

 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 = 1.108 (BCF = 12.81)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     1E+017  hours   (4.167E+015 days)
    Half-Life from Model Lake : 1.091E+018  hours   (4.545E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       0.0019          6.01         1000       
   Water     10              1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.397           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement