ChemSpider 2D Image | 3-(4-Benzyloxy-phenylsulfamoyl)-benzoic acid | C20H17NO5S

3-(4-Benzyloxy-phenylsulfamoyl)-benzoic acid

  • Molecular FormulaC20H17NO5S
  • Average mass383.418 Da
  • Monoisotopic mass383.082733 Da
  • ChemSpider ID1770020

More details:

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

3-(4-Benzyloxy-phenylsulfamoyl)-benzoic acid
3-{[4-(Benzyloxy)phenyl]sulfamoyl}benzoesäure [German] [ACD/IUPAC Name]
3-{[4-(Benzyloxy)phenyl]sulfamoyl}benzoic acid [ACD/IUPAC Name]
Acide 3-{[4-(benzyloxy)phényl]sulfamoyl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[[4-(phenylmethoxy)phenyl]amino]sulfonyl]- [ACD/Index Name]
3-(N-(4-(Benzyloxy)phenyl)sulfamoyl)benzoic acid
380193-68-0 [RN]
956236-52-5 [RN]
MFCD02720446 [MDL number]
WYE-175768

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

Density: 1.4±0.1 g/cm3
Boiling Point: 613.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.8±3.0 kJ/mol
Flash Point: 324.9±34.3 °C
Index of Refraction: 1.656
Molar Refractivity: 101.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 7.20
ACD/KOC (pH 5.5): 40.90
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.83
Polar Surface Area: 101 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 63.4±3.0 dyne/cm
Molar Volume: 275.8±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-012  (Modified Grain method)
    Subcooled liquid VP: 6.06E-010 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):  0.8209
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.036241 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.629E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -12.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.338
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0019
   Biowin2 (Non-Linear Model)     :   0.9826
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4036  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3843  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1948
   Biowin6 (MITI Non-Linear Model):   0.0343
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2499
 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):  8.08E-008 Pa (6.06E-010 mm Hg)
  Log Koa (Koawin est  ): 16.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.1 
       Octanol/air (Koa) model:  5.35E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.1163 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.668 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    :  2699
      Log Koc:  3.431 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.118E+010  hours   (2.133E+009 days)
    Half-Life from Model Lake : 5.583E+011  hours   (2.326E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.000374        5.34         1000       
   Water     10.5            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  4.96            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

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