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Search term: MF = 'C_{29}H_{25}NO_{5}S'
ChemSpider 2D Image | 4-Biphenylyl 3-[allyl(2-methoxyphenyl)sulfamoyl]benzoate | C29H25NO5S

4-Biphenylyl 3-[allyl(2-methoxyphenyl)sulfamoyl]benzoate

  • Molecular FormulaC29H25NO5S
  • Average mass499.578 Da
  • Monoisotopic mass499.145355 Da
  • ChemSpider ID11002905

More details:

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

3-[Allyl(2-méthoxyphényl)sulfamoyl]benzoate de 4-biphénylyle [French] [ACD/IUPAC Name]
4-Biphenylyl 3-[allyl(2-methoxyphenyl)sulfamoyl]benzoate [ACD/IUPAC Name]
4-Biphenylyl-3-[allyl(2-methoxyphenyl)sulfamoyl]benzoat [German] [ACD/IUPAC Name]
Benzoic acid, 3-[[(2-methoxyphenyl)-2-propen-1-ylamino]sulfonyl]-, [1,1'-biphenyl]-4-yl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 672.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.7±3.0 kJ/mol
Flash Point: 360.2±34.3 °C
Index of Refraction: 1.622
Molar Refractivity: 140.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.61
ACD/LogD (pH 5.5): 5.33
ACD/BCF (pH 5.5): 6663.87
ACD/KOC (pH 5.5): 18993.92
ACD/LogD (pH 7.4): 5.33
ACD/BCF (pH 7.4): 6663.87
ACD/KOC (pH 7.4): 18993.92
Polar Surface Area: 81 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 397.9±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) =  7.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.21E-015  (Modified Grain method)
    Subcooled liquid VP: 5.86E-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):  0.0002999
       log Kow used: 7.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3678e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.78E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.019E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.47  (KowWin est)
  Log Kaw used:  -8.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9439
   Biowin2 (Non-Linear Model)     :   0.9827
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1993  (months      )
   Biowin4 (Primary Survey Model) :   3.4379  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0271
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4923
 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):  7.81E-010 Pa (5.86E-012 mm Hg)
  Log Koa (Koawin est  ): 16.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.84E+003 
       Octanol/air (Koa) model:  2.61E+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 =  53.3204 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.407 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  1.381E+006
      Log Koc:  6.140 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.669E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.718  days   
  Kb Half-Life at pH 7:      17.182  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.164 (BCF = 1.459e+004)
       log Kow used: 7.47 (estimated)

 Volatilization from Water:
    Henry LC:  6.78E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.93E+007  hours   (8.042E+005 days)
    Half-Life from Model Lake : 2.106E+008  hours   (8.773E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.0321          3.98         1000       
   Water     1.41            1.44e+003    1000       
   Soil      32.1            2.88e+003    1000       
   Sediment  66.4            1.3e+004     0          
     Persistence Time: 4.85e+003 hr

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