ChemSpider 2D Image | N-[5-(2-Ethoxyethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide | C12H15N3O3S2

N-[5-(2-Ethoxyethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide

  • Molecular FormulaC12H15N3O3S2
  • Average mass313.396 Da
  • Monoisotopic mass313.055481 Da
  • ChemSpider ID2246466

More details:

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

Benzenesulfonamide, N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
N-[5-(2-Ethoxy-ethyl)-[1,3,4]thiadiazol-2-yl]-benzenesulfonamide
N-[5-(2-Ethoxyethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide [ACD/IUPAC Name]
N-[5-(2-Éthoxyéthyl)-1,3,4-thiadiazol-2-yl]benzènesulfonamide [French] [ACD/IUPAC Name]
N-[5-(2-Ethoxyethyl)-1,3,4-thiadiazol-2-yl]benzolsulfonamid [German] [ACD/IUPAC Name]
[5-(2-ethoxyethyl)(1,3,4-thiadiazol-2-yl)](phenylsulfonyl)amine
MFCD06152938
N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-1-benzenesulfonamide

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

BAS 10210072 [DBID]
ZINC04384597 [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: 480.3±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 244.2±29.3 °C
Index of Refraction: 1.604
Molar Refractivity: 77.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 21.19
ACD/KOC (pH 5.5): 296.42
ACD/LogD (pH 7.4): 1.03
ACD/BCF (pH 7.4): 1.95
ACD/KOC (pH 7.4): 27.30
Polar Surface Area: 118 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 63.6±3.0 dyne/cm
Molar Volume: 226.7±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-009  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  490.2
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  438.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.279E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -10.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.754
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4337
   Biowin2 (Non-Linear Model)     :   0.0762
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4451  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3222  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1341
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1705
 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):  1.48E-005 Pa (1.11E-007 mm Hg)
  Log Koa (Koawin est  ): 11.754
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.203 
       Octanol/air (Koa) model:  0.139 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.88 
       Mackay model           :  0.942 
       Octanol/air (Koa) model:  0.918 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.5671 E-12 cm3/molecule-sec
      Half-Life =     0.609 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.306 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.911 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.57
      Log Koc:  1.830 

 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 = 0.490 (BCF = 3.093)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.774E+008  hours   (2.823E+007 days)
    Half-Life from Model Lake :  7.39E+009  hours   (3.079E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.000201        14.6         1000       
   Water     31.9            900          1000       
   Soil      68              1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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