ChemSpider 2D Image | N-[(4-Acetamidophenyl)sulfonyl]-N-methylglycine | C11H14N2O5S

N-[(4-Acetamidophenyl)sulfonyl]-N-methylglycine

  • Molecular FormulaC11H14N2O5S
  • Average mass286.304 Da
  • Monoisotopic mass286.062347 Da
  • ChemSpider ID1043469

More details:

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

[(4-Acetylamino-benzenesulfonyl)-methyl-amino]-acetic acid
Glycine, N-[[4-(acetylamino)phenyl]sulfonyl]-N-methyl- [ACD/Index Name]
N-[(4-Acetamidophenyl)sulfonyl]-N-methylglycin [German] [ACD/IUPAC Name]
N-[(4-Acetamidophenyl)sulfonyl]-N-methylglycine [ACD/IUPAC Name]
N-[(4-Acétamidophényl)sulfonyl]-N-méthylglycine [French] [ACD/IUPAC Name]
(N-METHYL4-ACETAMIDOBENZENESULFONAMIDO)ACETIC ACID
[(4-Acetylaminobenzenesulfonyl)methyl-amino]acetic acid
[(4-Acetylamino-benzenesulfonyl)methyl-amino]-acetic acid
[(4-Acetylaminophenylsulfonyl)methylamino]acetic acid
2-({[4-(acetylamino)phenyl]sulfonyl}methylamino)acetic acid
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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: 1.599
Molar Refractivity: 68.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.88
ACD/LogD (pH 5.5): -1.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 112 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 64.2±3.0 dyne/cm
Molar Volume: 199.2±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) =  0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-010  (Modified Grain method)
    Subcooled liquid VP: 2.04E-008 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):  583.4
       log Kow used: 0.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2027e+005 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 :   3.46E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.253E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.11  (KowWin est)
  Log Kaw used:  -13.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.959
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8941
   Biowin2 (Non-Linear Model)     :   0.9070
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8769  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0257  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2513
   Biowin6 (MITI Non-Linear Model):   0.0590
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0599
 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):  2.72E-006 Pa (2.04E-008 mm Hg)
  Log Koa (Koawin est  ): 13.959
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1 
       Octanol/air (Koa) model:  22.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.0561 E-12 cm3/molecule-sec
      Half-Life =     0.967 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.609 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.863E+012  hours   (1.193E+011 days)
    Half-Life from Model Lake : 3.123E+013  hours   (1.301E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.04e-007       23.2         1000       
   Water     38.3            360          1000       
   Soil      61.6            720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 583 hr

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