ChemSpider 2D Image | 5-{[5-(Ethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino}-5-oxopentanoic acid | C9H13N3O3S2

5-{[5-(Ethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino}-5-oxopentanoic acid

  • Molecular FormulaC9H13N3O3S2
  • Average mass275.348 Da
  • Monoisotopic mass275.039825 Da
  • ChemSpider ID658579

More details:






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

5-{[5-(Ethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino}-5-oxopentanoic acid [ACD/IUPAC Name]
5-{[5-(Ethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino}-5-oxopentansäure [German] [ACD/IUPAC Name]
Acide 5-{[5-(éthylsulfanyl)-1,3,4-thiadiazol-2-yl]amino}-5-oxopentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 5-[[5-(ethylthio)-1,3,4-thiadiazol-2-yl]amino]-5-oxo- [ACD/Index Name]
4-{[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamoyl}butanoic acid
5-[(5-ETHYLSULFANYL-1,3,4-THIADIAZOL-2-YL)AMINO]-5-OXOPENTANOIC ACID
5-{[5-(ethylthio)-1,3,4-thiadiazol-2-yl]amino}-5-oxopentanoic acid
MFCD02054692

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

AK-968/13408309 [DBID]
EU-0083316 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.600
Molar Refractivity: 66.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): 0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.23
ACD/LogD (pH 7.4): -1.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 146 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 72.8±5.0 dyne/cm
Molar Volume: 193.9±5.0 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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-010  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  2235
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51010 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 :   9.06E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.059E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -16.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8993
   Biowin2 (Non-Linear Model)     :   0.9193
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9011  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0415  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3989
   Biowin6 (MITI Non-Linear Model):   0.1591
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4794
 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):  1.93E-006 Pa (1.45E-008 mm Hg)
  Log Koa (Koawin est  ): 17.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55 
       Octanol/air (Koa) model:  7.1E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.8761 E-12 cm3/molecule-sec
      Half-Life =     0.719 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (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: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  9.06E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.072E+015  hours   (4.468E+013 days)
    Half-Life from Model Lake :  1.17E+016  hours   (4.874E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.8e-009        17.3         1000       
   Water     34.3            360          1000       
   Soil      65.6            720          1000       
   Sediment  0.0692          3.24e+003    0          
     Persistence Time: 611 hr




                    

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