ChemSpider 2D Image | 2-(3,5-Dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide | C20H18N4O5S2

2-(3,5-Dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide

  • Molecular FormulaC20H18N4O5S2
  • Average mass458.511 Da
  • Monoisotopic mass458.071869 Da
  • ChemSpider ID3196402

More details:

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

2-(3,5-Dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-(3,5-Dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide [ACD/IUPAC Name]
2-(3,5-Dioxo-4-azatricyclo[5.2.1.02,6]déc-8-én-4-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phényl]acétamide [French] [ACD/IUPAC Name]
4,7-Methano-2H-isoindole-2-acetamide, 1,3,3a,4,7,7a-hexahydro-1,3-dioxo-N-[4-[(2-thiazolylamino)sulfonyl]phenyl]- [ACD/Index Name]
ZINC06144106

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.711
Molar Refractivity: 112.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.11
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 4.63
ACD/KOC (pH 5.5): 103.42
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.49
ACD/KOC (pH 7.4): 33.31
Polar Surface Area: 162 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 82.7±3.0 dyne/cm
Molar Volume: 287.2±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) =  1.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  759.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  334.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-018  (Modified Grain method)
    Subcooled liquid VP: 4.04E-015 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):  182.8
       log Kow used: 1.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0421 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.158E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.00  (KowWin est)
  Log Kaw used:  -19.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7394
   Biowin2 (Non-Linear Model)     :   0.3077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1317  (months      )
   Biowin4 (Primary Survey Model) :   3.3916  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3447
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3876
 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):  5.39E-013 Pa (4.04E-015 mm Hg)
  Log Koa (Koawin est  ): 20.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.57E+006 
       Octanol/air (Koa) model:  2.97E+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 = 121.4754 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.057 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   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    :  1.218E+005
      Log Koc:  5.086 

 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 = 0.073 (BCF = 1.183)
       log Kow used: 1.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.206E+017  hours   (2.586E+016 days)
    Half-Life from Model Lake : 6.771E+018  hours   (2.821E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.34e-005       0.833        1000       
   Water     43.2            1.44e+003    1000       
   Soil      56.7            2.88e+003    1000       
   Sediment  0.0925          1.3e+004     0          
     Persistence Time: 1.29e+003 hr

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