ChemSpider 2D Image | Ethyl oxo[(5-pentyl-1,3,4-thiadiazol-2-yl)amino]acetate | C11H17N3O3S

Ethyl oxo[(5-pentyl-1,3,4-thiadiazol-2-yl)amino]acetate

  • Molecular FormulaC11H17N3O3S
  • Average mass271.336 Da
  • Monoisotopic mass271.099060 Da
  • ChemSpider ID1646711

More details:

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

Acetic acid, 2-oxo-2-[(5-pentyl-1,3,4-thiadiazol-2-yl)amino]-, ethyl ester [ACD/Index Name]
Ethyl oxo[(5-pentyl-1,3,4-thiadiazol-2-yl)amino]acetate [ACD/IUPAC Name]
Ethyl-oxo[(5-pentyl-1,3,4-thiadiazol-2-yl)amino]acetat [German] [ACD/IUPAC Name]
Oxo[(5-pentyl-1,3,4-thiadiazol-2-yl)amino]acétate d'éthyle [French] [ACD/IUPAC Name]
701274-88-6 [RN]
acetic acid, oxo[(5-pentyl-1,3,4-thiadiazol-2-yl)amino]-, ethyl ester
ethyl [N-(5-pentyl-1,3,4-thiadiazol-2-yl)carbamoyl]formate
ethyl 2-oxo-2-((5-pentyl-1,3,4-thiadiazol-2(3H)-ylidene)amino)acetate
ethyl 2-oxo-2-[(5-pentyl-1,3,4-thiadiazol-2-yl)amino]acetate
MFCD02317202
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000537778 [DBID]
SMR000144016 [DBID]
ZINC02850959 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.553
    Molar Refractivity: 69.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.52
    ACD/LogD (pH 5.5): 2.37
    ACD/BCF (pH 5.5): 36.66
    ACD/KOC (pH 5.5): 454.73
    ACD/LogD (pH 7.4): 1.87
    ACD/BCF (pH 7.4): 11.69
    ACD/KOC (pH 7.4): 144.96
    Polar Surface Area: 109 Å2
    Polarizability: 27.6±0.5 10-24cm3
    Surface Tension: 51.7±3.0 dyne/cm
    Molar Volume: 217.3±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04E-009  (Modified Grain method)
    Subcooled liquid VP: 3.43E-007 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):  1388
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4590.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.554E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -11.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1658
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9090  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0912  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5181
   Biowin6 (MITI Non-Linear Model):   0.4150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0546
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.57E-005 Pa (3.43E-007 mm Hg)
  Log Koa (Koawin est  ): 12.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0656 
       Octanol/air (Koa) model:  1.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.703 
       Mackay model           :  0.84 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6527 E-12 cm3/molecule-sec
      Half-Life =     1.398 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.772 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.772 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.32
      Log Koc:  1.091 

 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 = 0.302 (BCF = 2.006)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.46E+009  hours   (3.525E+008 days)
    Half-Life from Model Lake : 9.229E+010  hours   (3.845E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1.06e-005       33.6         1000       
   Water     31.6            360          1000       
   Soil      68.3            720          1000       
   Sediment  0.0687          3.24e+003    0          
     Persistence Time: 632 hr

    Click to predict properties on the Chemicalize site


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