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ChemSpider 2D Image | 4-[(E)-(4-Isopropylbenzylidene)amino]-N-mesitylbenzenesulfonamide | C25H28N2O2S

4-[(E)-(4-Isopropylbenzylidene)amino]-N-mesitylbenzenesulfonamide

  • Molecular FormulaC25H28N2O2S
  • Average mass420.567 Da
  • Monoisotopic mass420.187134 Da
  • ChemSpider ID2786249
  • Double-bond stereo - Double-bond stereo


More details:






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

4-[(E)-(4-Isopropylbenzyliden)amino]-N-mesitylbenzolsulfonamid [German] [ACD/IUPAC Name]
4-[(E)-(4-Isopropylbenzylidene)amino]-N-mesitylbenzenesulfonamide [ACD/IUPAC Name]
4-[(E)-(4-Isopropylbenzylidène)amino]-N-mésitylbenzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-[[(1E)-[4-(1-methylethyl)phenyl]methylene]amino]-N-(2,4,6-trimethylphenyl)- [ACD/Index Name]
4-[(4-isopropylbenzylidene)amino]-N-mesitylbenzenesulfonamide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 561.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 293.4±32.9 °C
Index of Refraction: 1.582
Molar Refractivity: 125.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.44
ACD/LogD (pH 5.5): 5.75
ACD/BCF (pH 5.5): 13802.04
ACD/KOC (pH 5.5): 31982.32
ACD/LogD (pH 7.4): 5.75
ACD/BCF (pH 7.4): 13685.57
ACD/KOC (pH 7.4): 31712.45
Polar Surface Area: 67 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 39.4±7.0 dyne/cm
Molar Volume: 374.6±7.0 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) =  6.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.89E-012  (Modified Grain method)
    Subcooled liquid VP: 1.48E-009 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):  0.002708
       log Kow used: 6.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00012161 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.612E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.94  (KowWin est)
  Log Kaw used:  -6.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7660
   Biowin2 (Non-Linear Model)     :   0.3419
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9704  (months      )
   Biowin4 (Primary Survey Model) :   2.9668  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3512
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4410
 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):  1.97E-007 Pa (1.48E-009 mm Hg)
  Log Koa (Koawin est  ): 13.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.2 
       Octanol/air (Koa) model:  4.71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.4821 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.902 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.962E+006
      Log Koc:  6.472 

 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 = 4.643 (BCF = 4.391e+004)
       log Kow used: 6.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.082E+005  hours   (4507 days)
    Half-Life from Model Lake :  1.18E+006  hours   (4.918E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.82  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.04  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       0.0316          3.8          1000       
   Water     1.56            1.44e+003    1000       
   Soil      32.8            2.88e+003    1000       
   Sediment  65.6            1.3e+004     0          
     Persistence Time: 4.74e+003 hr




                    

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