ChemSpider 2D Image | 4-Oxo-4-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]butanoic acid | C9H13N3O3S

4-Oxo-4-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]butanoic acid

  • Molecular FormulaC9H13N3O3S
  • Average mass243.283 Da
  • Monoisotopic mass243.067764 Da
  • ChemSpider ID833557

More details:

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

4-Oxo-4-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]butanoic acid [ACD/IUPAC Name]
4-Oxo-4-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]butansäure [German] [ACD/IUPAC Name]
79888-41-8 [RN]
Acide 4-oxo-4-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-oxo-4-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]- [ACD/Index Name]
3-[(5-propyl-1,3,4-thiadiazol-2-yl)carbamoyl]propanoic acid
3-[N-(5-propyl-1,3,4-thiadiazol-2-yl)carbamoyl]propanoic acid
4-oxo-4-((5-propyl-1,3,4-thiadiazol-2-yl)amino)butanoic acid
AC1LIRMY
AGN-PC-0JYLN1
More...

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

EU-0050177 [DBID]
MLS000120555 [DBID]
SMR000097411 [DBID]

    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: 1.601
    Molar Refractivity: 60.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.66
    ACD/LogD (pH 5.5): -0.44
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.61
    ACD/LogD (pH 7.4): -2.22
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 120 Å2
    Polarizability: 23.8±0.5 10-24cm3
    Surface Tension: 66.1±3.0 dyne/cm
    Molar Volume: 175.4±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) =  0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-009  (Modified Grain method)
    Subcooled liquid VP: 9.99E-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):  9187
       log Kow used: 0.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1963e+005 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 :   3.43E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.669E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.52  (KowWin est)
  Log Kaw used:  -14.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.373
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9692
   Biowin2 (Non-Linear Model)     :   0.9697
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8971  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0192  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3891
   Biowin6 (MITI Non-Linear Model):   0.2152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3316
 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):  1.33E-005 Pa (9.99E-008 mm Hg)
  Log Koa (Koawin est  ): 15.373
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.225 
       Octanol/air (Koa) model:  579 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.891 
       Mackay model           :  0.947 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2785 E-12 cm3/molecule-sec
      Half-Life =     1.470 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.919 (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: 0.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.662E+013  hours   (1.109E+012 days)
    Half-Life from Model Lake : 2.904E+014  hours   (1.21E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.02e-008       35.3         1000       
   Water     37.3            360          1000       
   Soil      62.6            720          1000       
   Sediment  0.0704          3.24e+003    0          
     Persistence Time: 590 hr

    Click to predict properties on the Chemicalize site


    Advertisement