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Search term: MF = 'C_{29}H_{25}NO_{5}S'
ChemSpider 2D Image | 4-[Benzoyl(mesitylsulfonyl)amino]phenyl benzoate | C29H25NO5S

4-[Benzoyl(mesitylsulfonyl)amino]phenyl benzoate

  • Molecular FormulaC29H25NO5S
  • Average mass499.578 Da
  • Monoisotopic mass499.145355 Da
  • ChemSpider ID7820632

More details:

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

4-[Benzoyl(mesitylsulfonyl)amino]phenyl benzoate [ACD/IUPAC Name]
4-[Benzoyl(mesitylsulfonyl)amino]phenyl-benzoat [German] [ACD/IUPAC Name]
Benzamide, N-[4-(benzoyloxy)phenyl]-N-[(2,4,6-trimethylphenyl)sulfonyl]- [ACD/Index Name]
Benzoate de 4-[benzoyl(mésitylsulfonyl)amino]phényle [French] [ACD/IUPAC Name]
[4-[benzoyl-(2,4,6-trimethylphenyl)sulfonylamino]phenyl] benzoate
4-(N-(mesitylsulfonyl)benzamido)phenyl benzoate
518317-77-6 [RN]
AGN-PC-0MTAVQ
MCULE-1483365461
MolPort-000-627-736
More...

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

AQ-390/41639306 [DBID]
ZINC08439100 [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: 665.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.9±3.0 kJ/mol
    Flash Point: 356.4±34.3 °C
    Index of Refraction: 1.632
    Molar Refractivity: 138.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.81
    ACD/LogD (pH 5.5): 5.42
    ACD/BCF (pH 5.5): 7807.78
    ACD/KOC (pH 5.5): 21274.62
    ACD/LogD (pH 7.4): 5.42
    ACD/BCF (pH 7.4): 7807.78
    ACD/KOC (pH 7.4): 21274.62
    Polar Surface Area: 89 Å2
    Polarizability: 55.0±0.5 10-24cm3
    Surface Tension: 54.2±3.0 dyne/cm
    Molar Volume: 388.7±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) =  6.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-015  (Modified Grain method)
    Subcooled liquid VP: 1.82E-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):  0.003449
       log Kow used: 6.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.0889e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.47E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.212E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.23  (KowWin est)
  Log Kaw used:  -9.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1041
   Biowin2 (Non-Linear Model)     :   0.9951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0548  (months      )
   Biowin4 (Primary Survey Model) :   3.1601  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1745
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1979
 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):  2.43E-010 Pa (1.82E-012 mm Hg)
  Log Koa (Koawin est  ): 15.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+004 
       Octanol/air (Koa) model:  2.28E+003 
   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 =  20.4999 E-12 cm3/molecule-sec
      Half-Life =     0.522 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.261 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    :  3.733E+005
      Log Koc:  5.572 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.624E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.302  days   
  Kb Half-Life at pH 7:      93.021  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.097 (BCF = 1.249e+004)
       log Kow used: 6.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.47E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.928E+008  hours   (1.22E+007 days)
    Half-Life from Model Lake : 3.194E+009  hours   (1.331E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.92  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.15  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       0.0767          12.5         1000       
   Water     2.23            1.44e+003    1000       
   Soil      39.3            2.88e+003    1000       
   Sediment  58.4            1.3e+004     0          
     Persistence Time: 4.53e+003 hr

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