ChemSpider 2D Image | 4-(1,3,4-Thiadiazol-2-ylcarbamoyl)phenyl acetate | C11H9N3O3S

4-(1,3,4-Thiadiazol-2-ylcarbamoyl)phenyl acetate

  • Molecular FormulaC11H9N3O3S
  • Average mass263.272 Da
  • Monoisotopic mass263.036469 Da
  • ChemSpider ID773152

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

4-(1,3,4-Thiadiazol-2-ylcarbamoyl)phenyl acetate [ACD/IUPAC Name]
4-(1,3,4-Thiadiazol-2-ylcarbamoyl)phenyl-acetat [German] [ACD/IUPAC Name]
Acétate de 4-(1,3,4-thiadiazol-2-ylcarbamoyl)phényle [French] [ACD/IUPAC Name]
Benzamide, 4-(acetyloxy)-N-1,3,4-thiadiazol-2-yl- [ACD/Index Name]
[4-(1,3,4-thiadiazol-2-ylcarbamoyl)phenyl] acetate
349624-42-6 [RN]
4-((1,3,4-thiadiazol-2(3H)-ylidene)carbamoyl)phenyl acetate
4-(N-(1,3,4-thiadiazol-2-yl)carbamoyl)phenyl acetate
4-[(1,3,4-thiadiazol-2-ylamino)carbonyl]phenyl acetate
Acetic acid 4-([1,3,4]thiadiazol-2-ylcarbamoyl)-phenyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03033285 [DBID]
ZINC00456819 [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: 1.655
    Molar Refractivity: 66.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.88
    ACD/LogD (pH 5.5): 1.09
    ACD/BCF (pH 5.5): 3.99
    ACD/KOC (pH 5.5): 93.71
    ACD/LogD (pH 7.4): 1.08
    ACD/BCF (pH 7.4): 3.87
    ACD/KOC (pH 7.4): 90.89
    Polar Surface Area: 109 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 66.8±3.0 dyne/cm
    Molar Volume: 181.9±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) =  0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-009  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  8288
       log Kow used: 0.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7653.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.112E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.45  (KowWin est)
  Log Kaw used:  -12.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0065
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7034  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9023  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4408
   Biowin6 (MITI Non-Linear Model):   0.2455
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1167
 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):  1.99E-005 Pa (1.49E-007 mm Hg)
  Log Koa (Koawin est  ): 13.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.151 
       Octanol/air (Koa) model:  3.98 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.845 
       Mackay model           :  0.924 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.3329 E-12 cm3/molecule-sec
      Half-Life =     1.689 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.268 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.884 (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]:
  Total Kb for pH > 8 at 25 deg C :  4.250E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.887  days   
  Kb Half-Life at pH 7:      18.875  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.45 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.235E+011  hours   (9.314E+009 days)
    Half-Life from Model Lake : 2.438E+012  hours   (1.016E+011 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       5.15e-007       40.5         1000       
   Water     44.6            900          1000       
   Soil      55.3            1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 998 hr

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