ChemSpider 2D Image | 2,2'-{[(4-Acetamidophenyl)sulfonyl]imino}diacetamide | C12H16N4O5S

2,2'-{[(4-Acetamidophenyl)sulfonyl]imino}diacetamide

  • Molecular FormulaC12H16N4O5S
  • Average mass328.344 Da
  • Monoisotopic mass328.084137 Da
  • ChemSpider ID2368877

More details:

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

2,2'-{[(4-Acetamidophenyl)sulfonyl]imino}diacetamid [German] [ACD/IUPAC Name]
2,2'-{[(4-Acetamidophenyl)sulfonyl]imino}diacetamide [ACD/IUPAC Name]
2,2'-{[(4-Acétamidophényl)sulfonyl]imino}diacétamide [French] [ACD/IUPAC Name]
Acetamide, 2,2'-[[[4-(acetylamino)phenyl]sulfonyl]imino]bis- [ACD/Index Name]
2,2'-({[4-(acetylamino)phenyl]sulfonyl}imino)diacetamide
2-[(4-acetamidophenyl)sulfonyl-(2-amino-2-oxoethyl)amino]acetamide
2-[(4-Acetylamino-benzenesulfonyl)-carbamoylmethyl-amino]-acetamide
2-[N-(CARBAMOYLMETHYL)4-ACETAMIDOBENZENESULFONAMIDO]ACETAMIDE
333430-60-7 [RN]

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

BAS 00669365 [DBID]
ZINC04808905 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.623
    Molar Refractivity: 78.5±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 5
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: -0.51
    ACD/LogD (pH 5.5): -0.96
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.16
    ACD/LogD (pH 7.4): -0.96
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.16
    Polar Surface Area: 161 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 73.3±3.0 dyne/cm
    Molar Volume: 222.7±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) =  -3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.03E-015  (Modified Grain method)
    Subcooled liquid VP: 4.7E-012 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):  1.947e+005
       log Kow used: -3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.560E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.14  (KowWin est)
  Log Kaw used:  -17.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2217
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3109  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9903  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2473
   Biowin6 (MITI Non-Linear Model):   0.0504
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2769
 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):  6.27E-010 Pa (4.7E-012 mm Hg)
  Log Koa (Koawin est  ): 14.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.79E+003 
       Octanol/air (Koa) model:  128 
   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 =  19.7859 E-12 cm3/molecule-sec
      Half-Life =     0.541 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.487 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    :  287.5
      Log Koc:  2.459 

 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: -3.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.13E+016  hours   (1.304E+015 days)
    Half-Life from Model Lake : 3.414E+017  hours   (1.423E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.81e-007       13           1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


    Advertisement