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Search term: MF = 'C_{17}H_{16}ClFN_{2}O_{5}S'
ChemSpider 2D Image | Methyl N-{2-chloro-5-[(2-fluorophenyl)sulfamoyl]benzoyl}-beta-alaninate | C17H16ClFN2O5S

Methyl N-{2-chloro-5-[(2-fluorophenyl)sulfamoyl]benzoyl}-β-alaninate

  • Molecular FormulaC17H16ClFN2O5S
  • Average mass414.836 Da
  • Monoisotopic mass414.045258 Da
  • ChemSpider ID7550561

More details:

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

Methyl N-{2-chloro-5-[(2-fluorophenyl)sulfamoyl]benzoyl}-β-alaninate [ACD/IUPAC Name]
Methyl-N-{2-chlor-5-[(2-fluorphenyl)sulfamoyl]benzoyl}-β-alaninat [German] [ACD/IUPAC Name]
N-{2-Chloro-5-[(2-fluorophényl)sulfamoyl]benzoyl}-β-alaninate de méthyle [French] [ACD/IUPAC Name]
β-Alanine, N-[2-chloro-5-[[(2-fluorophenyl)amino]sulfonyl]benzoyl]-, methyl ester [ACD/Index Name]
METHYL 3-({2-CHLORO-5-[(2-FLUOROPHENYL)SULFAMOYL]PHENYL}FORMAMIDO)PROPANOATE

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

ZINC08128536 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.593
Molar Refractivity: 97.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.62
ACD/KOC (pH 5.5): 428.44
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 13.23
ACD/KOC (pH 7.4): 168.55
Polar Surface Area: 110 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 55.8±3.0 dyne/cm
Molar Volume: 288.1±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-012  (Modified Grain method)
    Subcooled liquid VP: 4.19E-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):  11.78
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.679 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.75E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.831E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -13.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0580
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7549  (months      )
   Biowin4 (Primary Survey Model) :   3.5317  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1287
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6578
 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):  5.59E-008 Pa (4.19E-010 mm Hg)
  Log Koa (Koawin est  ): 16.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  53.7 
       Octanol/air (Koa) model:  5.48E+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 =  25.4498 E-12 cm3/molecule-sec
      Half-Life =     0.420 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.043 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    :  1225
      Log Koc:  3.088 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.163E-002  L/mol-sec
  Kb Half-Life at pH 8:     130.161  days   
  Kb Half-Life at pH 7:       3.564  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.394 (BCF = 24.78)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.074E+012  hours   (8.641E+010 days)
    Half-Life from Model Lake : 2.262E+013  hours   (9.427E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       1.08e-005       10.1         1000       
   Water     12.5            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.166           1.3e+004     0          
     Persistence Time: 2.53e+003 hr

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