ChemSpider 2D Image | N-(2-Hydroxyethyl)-2-methyl-5-{4-[(2-methylphenyl)amino]-1-phthalazinyl}benzenesulfonamide | C24H24N4O3S

N-(2-Hydroxyethyl)-2-methyl-5-{4-[(2-methylphenyl)amino]-1-phthalazinyl}benzenesulfonamide

  • Molecular FormulaC24H24N4O3S
  • Average mass448.537 Da
  • Monoisotopic mass448.156921 Da
  • ChemSpider ID1302898

More details:

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

Benzenesulfonamide, N-(2-hydroxyethyl)-2-methyl-5-[4-[(2-methylphenyl)amino]-1-phthalazinyl]- [ACD/Index Name]
N-(2-Hydroxyéthyl)-2-méthyl-5-{4-[(2-méthylphényl)amino]-1-phtalazinyl}benzènesulfonamide [French] [ACD/IUPAC Name]
N-(2-Hydroxyethyl)-2-methyl-5-{4-[(2-methylphenyl)amino]-1-phthalazinyl}benzenesulfonamide [ACD/IUPAC Name]
N-(2-Hydroxyethyl)-2-methyl-5-{4-[(2-methylphenyl)amino]-1-phthalazinyl}benzolsulfonamid [German] [ACD/IUPAC Name]
N-(2-hydroxyethyl)-2-methyl-5-{4-[(2-methylphenyl)amino]phthalazin-1-yl}benzenesulfonamide
376370-35-3 [RN]
N-(2-Hydroxy-ethyl)-2-methyl-5-(4-o-tolylamino-phthalazin-1-yl)-benzenesulfonamide
N-(2-hydroxyethyl)-2-methyl-5-[4-(2-methylanilino)phthalazin-1-yl]benzenesulfonamide
N-(2-hydroxyethyl)-2-methyl-5-{(4E)-4-[(2-methylphenyl)imino]-3,4-dihydrophthalazin-1-yl}benzenesulfonamide
N-(2-HYDROXYETHYL)-2-METHYL-5-{4-[(2-METHYLPHENYL)AMINO]PHTHALAZIN-1-YL}BENZENE-1-SULFONAMIDE

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

EU-0043052 [DBID]
ZINC01875232 [DBID]
ZINC01875233 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 708.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.8±3.0 kJ/mol
Flash Point: 382.2±35.7 °C
Index of Refraction: 1.664
Molar Refractivity: 125.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 300.73
ACD/KOC (pH 5.5): 1941.28
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 373.24
ACD/KOC (pH 7.4): 2409.33
Polar Surface Area: 113 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 63.0±3.0 dyne/cm
Molar Volume: 338.5±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  704.43  (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):  0.9563
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.882 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.27E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.802E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -17.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.508
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5683
   Biowin2 (Non-Linear Model)     :   0.0476
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0833  (months      )
   Biowin4 (Primary Survey Model) :   3.0846  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3467
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0503
 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  ): 21.508
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.33E+008 
       Octanol/air (Koa) model:  7.91E+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 = 220.3846 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.582 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    :  3.372E+004
      Log Koc:  4.528 

 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 = 1.537 (BCF = 34.43)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.27E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.904E+016  hours   (1.21E+015 days)
    Half-Life from Model Lake : 3.168E+017  hours   (1.32E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       0.00529         1.16         1000       
   Water     9.62            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  1.55            1.3e+004     0          
     Persistence Time: 2.57e+003 hr

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