ChemSpider 2D Image | 4-Oxo-4-((5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino)butanoic acid | C6H8N4O5S2

4-Oxo-4-((5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino)butanoic acid

  • Molecular FormulaC6H8N4O5S2
  • Average mass280.281 Da
  • Monoisotopic mass279.993622 Da
  • ChemSpider ID117480

More details:

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

4-[[5-(Aminosulfonyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobutanoic acid
4-[[5-(AMINOSULFONYL)-1,3,4-THIADIAZOL-2-YL]AMINO]-4-OXO-BUTANOIC ACID
4-Oxo-4-((5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino)butanoic acid
4-Oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butanoic acid [ACD/IUPAC Name]
4-Oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butansäure [German] [ACD/IUPAC Name]
78851-85-1 [RN]
Acide 4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[5-(aminosulfonyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxo- [ACD/Index Name]
2-Succinylamido-1,3,4-thiadiazole-5-sulfonamide
3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)carbamoyl]propanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS038884 [DBID]
AIDS-038884 [DBID]
NCI60_035390 [DBID]
NSC698987 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.655
    Molar Refractivity: 56.9±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -0.45
    ACD/LogD (pH 5.5): -1.88
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.09
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 189 Å2
    Polarizability: 22.5±0.5 10-24cm3
    Surface Tension: 110.9±3.0 dyne/cm
    Molar Volume: 155.0±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) =  -0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.04E-012  (Modified Grain method)
    Subcooled liquid VP: 1.03E-009 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):  5270
       log Kow used: -0.97 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.527E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.97  (KowWin est)
  Log Kaw used:  -19.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8970
   Biowin2 (Non-Linear Model)     :   0.9140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8902  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0344  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2849
   Biowin6 (MITI Non-Linear Model):   0.0638
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5070
 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):  1.37E-007 Pa (1.03E-009 mm Hg)
  Log Koa (Koawin est  ): 18.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.8 
       Octanol/air (Koa) model:  4.67E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.8136 E-12 cm3/molecule-sec
      Half-Life =     2.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.665 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.103E+017  hours   (2.959E+016 days)
    Half-Life from Model Lake : 7.748E+018  hours   (3.228E+017 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       4.47e-011       53.3         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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