ChemSpider 2D Image | N-[(2Z)-3-Ethyl-5-sulfamoyl-1,3,4-thiadiazol-2(3H)-ylidene]propanamide | C7H12N4O3S2

N-[(2Z)-3-Ethyl-5-sulfamoyl-1,3,4-thiadiazol-2(3H)-ylidene]propanamide

  • Molecular FormulaC7H12N4O3S2
  • Average mass264.325 Da
  • Monoisotopic mass264.035095 Da
  • ChemSpider ID3047012

  • Double-bond stereo - Double-bond stereo

More details:

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

N-[(2Z)-3-Ethyl-5-sulfamoyl-1,3,4-thiadiazol-2(3H)-yliden]propanamid [German] [ACD/IUPAC Name]
N-[(2Z)-3-Ethyl-5-sulfamoyl-1,3,4-thiadiazol-2(3H)-ylidene]propanamide [ACD/IUPAC Name]
N-[(2Z)-3-Éthyl-5-sulfamoyl-1,3,4-thiadiazol-2(3H)-ylidène]propanamide [French] [ACD/IUPAC Name]
Propanamide, N-[(2Z)-5-(aminosulfonyl)-3-ethyl-1,3,4-thiadiazol-2(3H)-ylidene]- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 417.8±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 206.5±24.0 °C
Index of Refraction: 1.683
Molar Refractivity: 62.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 3.36
ACD/KOC (pH 5.5): 82.57
ACD/LogD (pH 7.4): 0.66
ACD/BCF (pH 7.4): 1.55
ACD/KOC (pH 7.4): 38.14
Polar Surface Area: 139 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 68.2±7.0 dyne/cm
Molar Volume: 164.2±7.0 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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.05E-008  (Modified Grain method)
    Subcooled liquid VP: 1.96E-006 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):  1504
       log Kow used: 1.31 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.75E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.168E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -13.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6217
   Biowin2 (Non-Linear Model)     :   0.3220
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6151  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4664  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0254
   Biowin6 (MITI Non-Linear Model):   0.0147
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7289
 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):  0.000261 Pa (1.96E-006 mm Hg)
  Log Koa (Koawin est  ): 14.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0115 
       Octanol/air (Koa) model:  158 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.293 
       Mackay model           :  0.479 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.7844 E-12 cm3/molecule-sec
      Half-Life =     0.908 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.892 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.386 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2506
      Log Koc:  3.399 

 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 = 0.307 (BCF = 2.027)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  7.75E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.228E+012  hours   (5.118E+010 days)
    Half-Life from Model Lake :  1.34E+013  hours   (5.583E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       1.45e-008       21.8         1000       
   Water     36.3            900          1000       
   Soil      63.6            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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