ChemSpider 2D Image | N,N'-(1,4-Phenylenedi-2,1-ethanediyl)di(2-propanesulfonamide) | C16H28N2O4S2

N,N'-(1,4-Phenylenedi-2,1-ethanediyl)di(2-propanesulfonamide)

  • Molecular FormulaC16H28N2O4S2
  • Average mass376.534 Da
  • Monoisotopic mass376.149048 Da
  • ChemSpider ID8145391

More details:

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

2-Propanesulfonamide, N,N'-(1,4-phenylenedi-2,1-ethanediyl)bis- [ACD/Index Name]
380607-77-2 [RN]
N,N'-(1,4-Phenylendi-2,1-ethandiyl)di(2-propansulfonamid) [German] [ACD/IUPAC Name]
N,N'-(1,4-Phenylenedi-2,1-ethanediyl)di(2-propanesulfonamide) [ACD/IUPAC Name]
N,N'-(1,4-Phénylènedi-2,1-éthanediyl)di(2-propanesulfonamide) [French] [ACD/IUPAC Name]
N,N'-(Benzene-1,4-Diyldiethane-2,1-Diyl)dipropane-2-Sulfonamide
[380607-77-2] [RN]
N,N'-(1,4-Phenylenedi-2,1-ethanediyl )bis-2-propanesulfonamide
MFCD25371551
N-(2-{4-[2-(PROPANE-2-SULFONAMIDO)ETHYL]PHENYL}ETHYL)PROPANE-2-SULFONAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
PubChem Substance ID 329825761 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      AMPAR MedChem Express HY-12508
      CMPDA is a positive allosteric modulator of AMPA receptors with EC50s of 45.4 ? 4.2 nM/63.4 ? 5.6 nM for GluA2i/GluA2o receptor.; IC50 value: 45.4 ? 4.2 nM/63.4 ? 5.6 nM(GluA2i/GluA2o) [1]; Target: AMPAR modulator; CMPDA was nearly equipotent at modulating the two isoforms of GluA2 receptors, whereas CMPDB displayed a modest preference for the flip splice variant. MedChem Express HY-12508
      CMPDA is a positive allosteric modulator of AMPA receptors with EC50s of 45.4 ? 4.2 nM/63.4 ? 5.6 nM for GluA2i/GluA2o receptor.;IC50 value: 45.4 ? 4.2 nM/63.4 ? 5.6 nM(GluA2i/GluA2o) [1];Target: AMPAR modulatorCMPDA was nearly equipotent at modulating the two isoforms of GluA2 receptors, whereas CMPDB displayed a modest preference for the flip splice variant. Similar to CX614, CMPDA slowed the rate of deactivation of GluA2o receptors approximately 2-fold but had no effect on GluA2i receptor deactivation [1]. MedChem Express HY-12508
      CMPDA is a positive allosteric modulator of AMPA receptors with EC50s of 45.4 ± 4.2 nM/63.4 ± 5.6 nM for GluA2i/GluA2o receptor. MedChem Express
      Glutamate (Ionotropic) Receptors Tocris Bioscience 4373
      Ion Channels Tocris Bioscience 4373
      Ligand-gated Ion Channels Tocris Bioscience 4373
      Membrane Tranporter/Ion Channel MedChem Express HY-12508
      Membrane Tranporter/Ion Channel; Neuronal Signaling; MedChem Express HY-12508
      Positive allosteric modulator of GluR2 receptors Tocris Bioscience 4373
      Positive allosteric modulator of GluR2 receptors (EC50 values are 45.4 and 63.4 nM at GluR2i and GluR2o respectively, in a calcium influx screening assay). Binds at the modulator binding pocket locate d at the interdimer interface and the clamshell hinges. Tocris Bioscience 4373
      Positive allosteric modulator of GluR2 receptors (EC50 values are 45.4 and 63.4 nM at GluR2i and GluR2o respectively, in a calcium influx screening assay). Binds at the modulator binding pocket located at the interdimer interface and the clamshell hinges. Tocris Bioscience 4373

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

Density: 1.2±0.1 g/cm3
Boiling Point: 537.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 279.1±32.9 °C
Index of Refraction: 1.535
Molar Refractivity: 97.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.69
ACD/KOC (pH 5.5): 293.82
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.69
ACD/KOC (pH 7.4): 293.75
Polar Surface Area: 109 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 314.6±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-010  (Modified Grain method)
    Subcooled liquid VP: 3.4E-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):  11.56
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1824 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.543E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -8.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6776
   Biowin2 (Non-Linear Model)     :   0.2344
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2174  (months      )
   Biowin4 (Primary Survey Model) :   3.1674  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4874
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3872
 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):  4.53E-006 Pa (3.4E-008 mm Hg)
  Log Koa (Koawin est  ): 11.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.662 
       Octanol/air (Koa) model:  0.0433 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.776 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.5016 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.121 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.799E+004
      Log Koc:  4.447 

 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 = 1.615 (BCF = 41.23)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.001E+006  hours   (3.334E+005 days)
    Half-Life from Model Lake : 8.728E+007  hours   (3.637E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       0.0211          4.24         1000       
   Water     11.6            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.297           1.3e+004     0          
     Persistence Time: 2.38e+003 hr

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