ChemSpider 2D Image | N-[5-(Phenoxymethyl)-1,3,4-thiadiazol-2-yl]-2-thiophenecarboxamide | C14H11N3O2S2

N-[5-(Phenoxymethyl)-1,3,4-thiadiazol-2-yl]-2-thiophenecarboxamide

  • Molecular FormulaC14H11N3O2S2
  • Average mass317.386 Da
  • Monoisotopic mass317.029266 Da
  • ChemSpider ID708102

More details:

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

2-Thiophenecarboxamide, N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
N-[5-(Phenoxymethyl)-1,3,4-thiadiazol-2-yl]-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-[5-(Phenoxymethyl)-1,3,4-thiadiazol-2-yl]-2-thiophenecarboxamide [ACD/IUPAC Name]
N-[5-(Phénoxyméthyl)-1,3,4-thiadiazol-2-yl]-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
333393-57-0 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL477342/
N-[(2E)-5-(phenoxymethyl)-1,3,4-thiadiazol-2(3H)-ylidene]thiophene-2-carboxamide
N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
Thiophene-2-carboxylic acid (5-phenoxymethyl-[1,3,4]thiadiazol-2-yl)-amide

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

BAS 05667948 [DBID]
ZINC00320031 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.706
    Molar Refractivity: 84.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.76
    ACD/LogD (pH 5.5): 2.68
    ACD/BCF (pH 5.5): 63.87
    ACD/KOC (pH 5.5): 681.78
    ACD/LogD (pH 7.4): 2.62
    ACD/BCF (pH 7.4): 56.03
    ACD/KOC (pH 7.4): 598.00
    Polar Surface Area: 121 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 69.4±3.0 dyne/cm
    Molar Volume: 218.4±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-011  (Modified Grain method)
    Subcooled liquid VP: 3.54E-009 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):  77.16
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.456 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.17E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.234E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -13.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.886
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0666
   Biowin2 (Non-Linear Model)     :   0.9947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4075  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6773  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0998
   Biowin6 (MITI Non-Linear Model):   0.0268
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1064
 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):  4.72E-007 Pa (3.54E-009 mm Hg)
  Log Koa (Koawin est  ): 15.886
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.36 
       Octanol/air (Koa) model:  1.89E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.5889 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.508 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  331.2
      Log Koc:  2.520 

 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 = 1.193 (BCF = 15.6)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  9.17E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.137E+012  hours   (4.739E+010 days)
    Half-Life from Model Lake : 1.241E+013  hours   (5.17E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       2.92e-006       7.02         1000       
   Water     16.4            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  0.125           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement