ChemSpider 2D Image | N-(5-Methoxy-2-methyl-4-nitrophenyl)-2-[(4-phenyl-5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide | C18H16N4O4S3

N-(5-Methoxy-2-methyl-4-nitrophenyl)-2-[(4-phenyl-5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

  • Molecular FormulaC18H16N4O4S3
  • Average mass448.539 Da
  • Monoisotopic mass448.033356 Da
  • ChemSpider ID4018920

More details:

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

Acetamide, 2-[(4,5-dihydro-4-phenyl-5-thioxo-1,3,4-thiadiazol-2-yl)thio]-N-(5-methoxy-2-methyl-4-nitrophenyl)- [ACD/Index Name]
N-(5-Methoxy-2-methyl-4-nitrophenyl)-2-[(4-phenyl-5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-(5-Methoxy-2-methyl-4-nitrophenyl)-2-[(4-phenyl-5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(5-Méthoxy-2-méthyl-4-nitrophényl)-2-[(4-phényl-5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]

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: 1.713
Molar Refractivity: 118.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 499.41
ACD/KOC (pH 5.5): 2972.75
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 499.37
ACD/KOC (pH 7.4): 2972.51
Polar Surface Area: 182 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 60.3±7.0 dyne/cm
Molar Volume: 302.0±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.19E-016  (Modified Grain method)
    Subcooled liquid VP: 4.67E-013 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):  0.2562
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5057 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.652E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -14.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7538
   Biowin2 (Non-Linear Model)     :   0.8095
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8732  (months      )
   Biowin4 (Primary Survey Model) :   3.3111  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3392
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6430
 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):  6.23E-011 Pa (4.67E-013 mm Hg)
  Log Koa (Koawin est  ): 18.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.82E+004 
       Octanol/air (Koa) model:  2.15E+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 =  43.2258 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.969 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    :  1.103E+004
      Log Koc:  4.043 

 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 = 2.351 (BCF = 224.4)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.863E+013  hours   (2.026E+012 days)
    Half-Life from Model Lake : 5.305E+014  hours   (2.21E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       0.000506        5.94         1000       
   Water     8.56            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.33            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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