Found 513 results

Search term: MF = 'C_{17}H_{17}BrN_{2}O_{5}S'
ChemSpider 2D Image | Methyl ({N-[(4-bromophenyl)sulfonyl]glycyl}amino)(phenyl)acetate | C17H17BrN2O5S

Methyl ({N-[(4-bromophenyl)sulfonyl]glycyl}amino)(phenyl)acetate

  • Molecular FormulaC17H17BrN2O5S
  • Average mass441.296 Da
  • Monoisotopic mass440.004150 Da
  • ChemSpider ID2618180

More details:

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

({N-[(4-Bromophényl)sulfonyl]glycyl}amino)(phényl)acétate de méthyle [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-[[2-[[(4-bromophenyl)sulfonyl]amino]acetyl]amino]-, methyl ester [ACD/Index Name]
Methyl ({N-[(4-bromophenyl)sulfonyl]glycyl}amino)(phenyl)acetate [ACD/IUPAC Name]
Methyl-({N-[(4-bromphenyl)sulfonyl]glycyl}amino)(phenyl)acetat [German] [ACD/IUPAC Name]
1100757-01-4 [RN]
METHYL 2-((2-(((4-BROMOPHENYL)SULFONYL)AMINO)ACETYL)AMINO)-2-PHENYLACETATE
methyl 2-[(2-{[(4-bromophenyl)sulfonyl]amino}acetyl)amino]-2-phenylacetate
methyl 2-[2-(4-bromobenzenesulfonamido)acetamido]-2-phenylacetate
MFCD01316429 [MDL number]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.601
    Molar Refractivity: 100.4±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.26
    ACD/LogD (pH 5.5): 2.66
    ACD/BCF (pH 5.5): 61.45
    ACD/KOC (pH 5.5): 663.15
    ACD/LogD (pH 7.4): 2.59
    ACD/BCF (pH 7.4): 53.31
    ACD/KOC (pH 7.4): 575.24
    Polar Surface Area: 110 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 53.8±3.0 dyne/cm
    Molar Volume: 293.1±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.64E-013  (Modified Grain method)
    Subcooled liquid VP: 2.65E-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):  113.8
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  504.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.42E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.919E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -12.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.784
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9395
   Biowin2 (Non-Linear Model)     :   0.9743
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1960  (months      )
   Biowin4 (Primary Survey Model) :   3.4968  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1505
   Biowin6 (MITI Non-Linear Model):   0.0269
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2211
 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):  3.53E-008 Pa (2.65E-010 mm Hg)
  Log Koa (Koawin est  ): 13.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  84.9 
       Octanol/air (Koa) model:  14.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.5864 E-12 cm3/molecule-sec
      Half-Life =     0.546 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.553 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    :  8152
      Log Koc:  3.911 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.528E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.305  years  
  Kb Half-Life at pH 7:      23.051  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.357 (BCF = 2.274)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  9.42E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.306E+011  hours   (5.44E+009 days)
    Half-Life from Model Lake : 1.424E+012  hours   (5.935E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.000509        13.1         1000       
   Water     37.3            1.44e+003    1000       
   Soil      62.6            2.88e+003    1000       
   Sediment  0.0898          1.3e+004     0          
     Persistence Time: 1.42e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement