ChemSpider 2D Image | 4-({[(2,6-Difluorophenyl)sulfonyl]amino}methyl)benzoic acid | C14H11F2NO4S

4-({[(2,6-Difluorophenyl)sulfonyl]amino}methyl)benzoic acid

  • Molecular FormulaC14H11F2NO4S
  • Average mass327.303 Da
  • Monoisotopic mass327.037689 Da
  • ChemSpider ID744898

More details:

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

4-({[(2,6-Difluorophenyl)sulfonyl]amino}methyl)benzoic acid [ACD/IUPAC Name]
4-({[(2,6-Difluorphenyl)sulfonyl]amino}methyl)benzoesäure [German] [ACD/IUPAC Name]
Acide 4-({[(2,6-difluorophényl)sulfonyl]amino}méthyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[(2,6-difluorophenyl)sulfonyl]amino]methyl]- [ACD/Index Name]
4-(([(2,6-DIFLUOROPHENYL)SULFONYL]AMINO)METHYL)BENZOIC ACID
4-((2,6-difluorophenylsulfonamido)methyl)benzoic acid
690646-12-9 [RN]
BENZOICACID, 4-[[[(2,6-DIFLUOROPHENYL)SULFONYL]AMINO]METHYL]-
F3394-1137

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

AQ-750/42501850 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 513.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 264.0±32.9 °C
Index of Refraction: 1.592
Molar Refractivity: 75.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 2.52
ACD/KOC (pH 5.5): 26.54
ACD/LogD (pH 7.4): -0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 221.7±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-009  (Modified Grain method)
    Subcooled liquid VP: 2.3E-007 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):  32.7
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.459 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 :   2.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.886E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -10.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8514
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7499  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4102  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1520
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4263
 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):  3.07E-005 Pa (2.3E-007 mm Hg)
  Log Koa (Koawin est  ): 12.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0978 
       Octanol/air (Koa) model:  1.98 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.779 
       Mackay model           :  0.887 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.6543 E-12 cm3/molecule-sec
      Half-Life =     0.918 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.013 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.833 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2136
      Log Koc:  3.330 

 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: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.167E+008  hours   (2.153E+007 days)
    Half-Life from Model Lake : 5.637E+009  hours   (2.349E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       2.83e-005       22           1000       
   Water     8.16            4.32e+003    1000       
   Soil      91.7            8.64e+003    1000       
   Sediment  0.151           3.89e+004    0          
     Persistence Time: 5.94e+003 hr

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