ChemSpider 2D Image | N-[5-({2-[(1,3-Benzodioxol-5-ylmethyl)amino]-2-oxoethyl}sulfanyl)-1,3,4-thiadiazol-2-yl]-2-(2-thienyl)acetamide | C18H16N4O4S3

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

  • Molecular FormulaC18H16N4O4S3
  • Average mass448.539 Da
  • Monoisotopic mass448.033356 Da
  • ChemSpider ID18402840

More details:

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

2-Thiopheneacetamide, N-[5-[[2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]thio]-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
N-[5-({2-[(1,3-Benzodioxol-5-ylmethyl)amino]-2-oxoethyl}sulfanyl)-1,3,4-thiadiazol-2-yl]-2-(2-thienyl)acetamid [German] [ACD/IUPAC Name]
N-[5-({2-[(1,3-Benzodioxol-5-ylmethyl)amino]-2-oxoethyl}sulfanyl)-1,3,4-thiadiazol-2-yl]-2-(2-thienyl)acetamide [ACD/IUPAC Name]
N-[5-({2-[(1,3-Benzodioxol-5-ylméthyl)amino]-2-oxoéthyl}sulfanyl)-1,3,4-thiadiazol-2-yl]-2-(2-thiényl)acétamide [French] [ACD/IUPAC Name]
868977-17-7 [RN]
N-(benzo[d][1,3]dioxol-5-ylmethyl)-2-((5-(2-(thiophen-2-yl)acetamido)-1,3,4-thiadiazol-2-yl)thio)acetamide
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-({5-[2-(thiophen-2-yl)acetamido]-1,3,4-thiadiazol-2-yl}sulfanyl)acetamide

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.710
Molar Refractivity: 112.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 56.85
ACD/KOC (pH 5.5): 627.52
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 56.28
ACD/KOC (pH 7.4): 621.21
Polar Surface Area: 184 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 85.4±5.0 dyne/cm
Molar Volume: 288.7±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  733.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.38E-018  (Modified Grain method)
    Subcooled liquid VP: 2.08E-014 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):  25.77
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.148E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -20.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2728
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9085  (months      )
   Biowin4 (Primary Survey Model) :   3.6972  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0285
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7394
 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):  2.77E-012 Pa (2.08E-014 mm Hg)
  Log Koa (Koawin est  ): 22.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+006 
       Octanol/air (Koa) model:  6.24E+009 
   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 =  88.2833 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.454 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2366
      Log Koc:  3.374 

 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 = 0.897 (BCF = 7.891)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.097E+019  hours   (4.572E+017 days)
    Half-Life from Model Lake : 1.197E+020  hours   (4.988E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       8.76e-008       2.91         1000       
   Water     21.7            1.44e+003    1000       
   Soil      78.2            2.88e+003    1000       
   Sediment  0.0934          1.3e+004     0          
     Persistence Time: 1.96e+003 hr

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