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ChemSpider 2D Image | TBC-3711 | C20H21N3O5S2

TBC-3711

  • Molecular FormulaC20H21N3O5S2
  • Average mass447.528 Da
  • Monoisotopic mass447.092255 Da
  • ChemSpider ID8087133

More details:

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

2-Thiophenecarboxamide, N-(2-acetyl-4,6-dimethylphenyl)-3-[[(3,4-dimethyl-5-isoxazolyl)amino]sulfonyl]- [ACD/Index Name]
349453-49-2 [RN]
BDP0YZR82B
N-(2-Acetyl-4,6-dimethylphenyl)-3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-(2-Acetyl-4,6-dimethylphenyl)-3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]-2-thiophenecarboxamide [ACD/IUPAC Name]
N-(2-Acétyl-4,6-diméthylphényl)-3-[(3,4-diméthyl-1,2-oxazol-5-yl)sulfamoyl]-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
N-(2-acetyl-4,6-dimethylphenyl)-3-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carboxamide
TBC-3711
3-(3,4-Dimethyl-isoxazol-5-ylsulfamoyl)-thiophene-2-carboxylic acid (2-acetyl-4,6-dimethyl-phenyl)-amide
374680-51-0 [RN]
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: 1.627
    Molar Refractivity: 113.3±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.53
    ACD/LogD (pH 5.5): 2.95
    ACD/BCF (pH 5.5): 88.11
    ACD/KOC (pH 5.5): 712.22
    ACD/LogD (pH 7.4): 1.60
    ACD/BCF (pH 7.4): 3.90
    ACD/KOC (pH 7.4): 31.57
    Polar Surface Area: 155 Å2
    Polarizability: 44.9±0.5 10-24cm3
    Surface Tension: 63.8±3.0 dyne/cm
    Molar Volume: 319.6±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.11E-015  (Modified Grain method)
    Subcooled liquid VP: 3.62E-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):  1.75
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2944 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.16E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.719E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -16.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.927
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9701
   Biowin2 (Non-Linear Model)     :   0.7686
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8341  (months      )
   Biowin4 (Primary Survey Model) :   3.1112  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1758
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0721
 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):  4.83E-010 Pa (3.62E-012 mm Hg)
  Log Koa (Koawin est  ): 19.927
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.22E+003 
       Octanol/air (Koa) model:  2.07E+007 
   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 =  14.5334 E-12 cm3/molecule-sec
      Half-Life =     0.736 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.831 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    :  8847
      Log Koc:  3.947 

 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 = 1.116 (BCF = 13.06)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  8.16E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.518E+015  hours   (6.324E+013 days)
    Half-Life from Model Lake : 1.656E+016  hours   (6.899E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       1.97e-006       17.7         1000       
   Water     9.29            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.705           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

    Click to predict properties on the Chemicalize site


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