ChemSpider 2D Image | 2-[4-(N-methyl4-acetamidobenzenesulfonamido)phenoxy]acetic acid | C17H18N2O6S

2-[4-(N-methyl4-acetamidobenzenesulfonamido)phenoxy]acetic acid

  • Molecular FormulaC17H18N2O6S
  • Average mass378.400 Da
  • Monoisotopic mass378.088562 Da
  • ChemSpider ID1938082

More details:

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

(4-{[(4-Acetamidophenyl)sulfonyl](methyl)amino}phenoxy)acetic acid [ACD/IUPAC Name]
(4-{[(4-Acetamidophenyl)sulfonyl](methyl)amino}phenoxy)essigsäure [German] [ACD/IUPAC Name]
2-[4-(N-methyl4-acetamidobenzenesulfonamido)phenoxy]acetic acid
2-[4-[[[4-(Acetylamino)phenyl]sulfonyl]methylamino]phenoxy]acetic acid
850021-32-8 [RN]
Acetic acid, 2-[4-[[[4-(acetylamino)phenyl]sulfonyl]methylamino]phenoxy]- [ACD/Index Name]
Acide (4-{[(4-acétamidophényl)sulfonyl](méthyl)amino}phénoxy)acétique [French] [ACD/IUPAC Name]
(4-[(4-ACETYLAMINO-BENZENESULFONYL)-METHYL-AMINO]-PHENOXY)-ACETIC ACID
{4-[(4-Acetylamino-benzenesulfonyl)-methyl-amino]-phenoxy}-acetic acid
4-(N-METHYL4-ACETAMIDOBENZENESULFONAMIDO)PHENOXYACETIC ACID
More...

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: 1.631
Molar Refractivity: 94.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -0.19
ACD/LogD (pH 5.5): -1.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 121 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 66.0±3.0 dyne/cm
Molar Volume: 265.3±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-013  (Modified Grain method)
    Subcooled liquid VP: 6.84E-011 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):  43.33
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.944 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 :   1.70E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.126E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -15.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9821
   Biowin2 (Non-Linear Model)     :   0.9615
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6152  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9699  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2054
   Biowin6 (MITI Non-Linear Model):   0.0259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2636
 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):  9.12E-009 Pa (6.84E-011 mm Hg)
  Log Koa (Koawin est  ): 17.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  329 
       Octanol/air (Koa) model:  7.38E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.0636 E-12 cm3/molecule-sec
      Half-Life =     0.533 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.397 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    :  126.4
      Log Koc:  2.102 

 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: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.699E+013  hours   (2.791E+012 days)
    Half-Life from Model Lake : 7.309E+014  hours   (3.045E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       3.4e-006        12.8         1000       
   Water     18.1            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  0.109           8.1e+003     0          
     Persistence Time: 1.58e+003 hr

Click to predict properties on the Chemicalize site


Advertisement