ChemSpider 2D Image | N-[5-({2-[(2-Furylmethyl)amino]-2-oxoethyl}sulfanyl)-1,3,4-thiadiazol-2-yl]-2-(2-thienyl)acetamide | C15H14N4O3S3

N-[5-({2-[(2-Furylmethyl)amino]-2-oxoethyl}sulfanyl)-1,3,4-thiadiazol-2-yl]-2-(2-thienyl)acetamide

  • Molecular FormulaC15H14N4O3S3
  • Average mass394.492 Da
  • Monoisotopic mass394.022797 Da
  • ChemSpider ID5527923

More details:

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

2-Thiopheneacetamide, N-[5-[[2-[(2-furanylmethyl)amino]-2-oxoethyl]thio]-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
N-[5-({2-[(2-Furylmethyl)amino]-2-oxoethyl}sulfanyl)-1,3,4-thiadiazol-2-yl]-2-(2-thienyl)acetamid [German] [ACD/IUPAC Name]
N-[5-({2-[(2-Furylmethyl)amino]-2-oxoethyl}sulfanyl)-1,3,4-thiadiazol-2-yl]-2-(2-thienyl)acetamide [ACD/IUPAC Name]
N-[5-({2-[(2-Furylméthyl)amino]-2-oxoéthyl}sulfanyl)-1,3,4-thiadiazol-2-yl]-2-(2-thiényl)acétamide [French] [ACD/IUPAC Name]
868977-18-8 [RN]
N-(furan-2-ylmethyl)-2-((5-(2-(thiophen-2-yl)acetamido)-1,3,4-thiadiazol-2-yl)thio)acetamide
N-[(furan-2-yl)methyl]-2-({5-[2-(thiophen-2-yl)acetamido]-1,3,4-thiadiazol-2-yl}sulfanyl)acetamide

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

ZINC04328771 [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: 1.680
Molar Refractivity: 99.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.73
ACD/KOC (pH 5.5): 413.41
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.41
ACD/KOC (pH 7.4): 409.25
Polar Surface Area: 179 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 79.8±5.0 dyne/cm
Molar Volume: 262.7±5.0 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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-015  (Modified Grain method)
    Subcooled liquid VP: 1.26E-012 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):  218.8
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2702.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.72E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.345E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -17.401  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0347
   Biowin2 (Non-Linear Model)     :   0.9666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1441  (months      )
   Biowin4 (Primary Survey Model) :   3.6209  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2209
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9754
 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):  1.68E-010 Pa (1.26E-012 mm Hg)
  Log Koa (Koawin est  ): 18.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E+004 
       Octanol/air (Koa) model:  1.48E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.5108 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.913 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4118
      Log Koc:  3.615 

 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 = 0.364 (BCF = 2.313)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  9.72E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.196E+016  hours   (4.985E+014 days)
    Half-Life from Model Lake : 1.305E+017  hours   (5.438E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       1.4e-006        1.83         1000       
   Water     37.1            1.44e+003    1000       
   Soil      62.8            2.88e+003    1000       
   Sediment  0.0897          1.3e+004     0          
     Persistence Time: 1.43e+003 hr

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