ChemSpider 2D Image | N-(4-{[4-(Diethylamino)-6-methyl-2-pyrimidinyl]amino}phenyl)-4-methoxy-2,5-dimethylbenzenesulfonamide | C24H31N5O3S

N-(4-{[4-(Diethylamino)-6-methyl-2-pyrimidinyl]amino}phenyl)-4-methoxy-2,5-dimethylbenzenesulfonamide

  • Molecular FormulaC24H31N5O3S
  • Average mass469.600 Da
  • Monoisotopic mass469.214752 Da
  • ChemSpider ID18414752

More details:






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

Benzenesulfonamide, N-[4-[[4-(diethylamino)-6-methyl-2-pyrimidinyl]amino]phenyl]-4-methoxy-2,5-dimethyl- [ACD/Index Name]
N-(4-{[4-(Diethylamino)-6-methyl-2-pyrimidinyl]amino}phenyl)-4-methoxy-2,5-dimethylbenzenesulfonamide [ACD/IUPAC Name]
N-(4-{[4-(Diéthylamino)-6-méthyl-2-pyrimidinyl]amino}phényl)-4-méthoxy-2,5-diméthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-(4-{[4-(Diethylamino)-6-methyl-2-pyrimidinyl]amino}phenyl)-4-methoxy-2,5-dimethylbenzolsulfonamid [German] [ACD/IUPAC Name]
923192-42-1 [RN]
N-(4-((4-(diethylamino)-6-methylpyrimidin-2-yl)amino)phenyl)-4-methoxy-2,5-dimethylbenzenesulfonamide
N-(4-{[4-(diethylamino)-6-methylpyrimidin-2-yl]amino}phenyl)-4-methoxy-2,5-dimethylbenzene-1-sulfonamide
N-(4-{[4-(diethylamino)-6-methylpyrimidin-2-yl]amino}phenyl)-4-methoxy-2,5-dimethylbenzenesulfonamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 660.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.2±3.0 kJ/mol
Flash Point: 353.4±34.3 °C
Index of Refraction: 1.613
Molar Refractivity: 130.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 109.38
ACD/KOC (pH 5.5): 390.80
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 2000.60
ACD/KOC (pH 7.4): 7148.11
Polar Surface Area: 105 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 58.1±3.0 dyne/cm
Molar Volume: 374.9±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) =  5.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-013  (Modified Grain method)
    Subcooled liquid VP: 4.72E-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):  0.01788
       log Kow used: 5.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0041729 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.078E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.62  (KowWin est)
  Log Kaw used:  -11.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.721
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3809
   Biowin2 (Non-Linear Model)     :   0.0217
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4890  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6454  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4503
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3086
 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):  6.29E-009 Pa (4.72E-011 mm Hg)
  Log Koa (Koawin est  ): 16.721
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  477 
       Octanol/air (Koa) model:  1.29E+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 = 218.9446 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.586 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    :  2.611E+005
      Log Koc:  5.417 

 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 = 3.625 (BCF = 4216)
       log Kow used: 5.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.54E+009  hours   (2.725E+008 days)
    Half-Life from Model Lake : 7.135E+010  hours   (2.973E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              89.62  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.86  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       0.00364         1.17         1000       
   Water     2.1             4.32e+003    1000       
   Soil      61.7            8.64e+003    1000       
   Sediment  36.2            3.89e+004    0          
     Persistence Time: 9.14e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement