ChemSpider 2D Image | 2-{[({5-[(2-Methoxyphenyl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)acetyl]amino}-N-phenylbenzamide | C24H21N5O3S2

2-{[({5-[(2-Methoxyphenyl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)acetyl]amino}-N-phenylbenzamide

  • Molecular FormulaC24H21N5O3S2
  • Average mass491.585 Da
  • Monoisotopic mass491.108582 Da
  • ChemSpider ID1839493

More details:

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

2-{[({5-[(2-Methoxyphenyl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)acetyl]amino}-N-phenylbenzamid [German] [ACD/IUPAC Name]
2-{[({5-[(2-Methoxyphenyl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)acetyl]amino}-N-phenylbenzamide [ACD/IUPAC Name]
2-{[2-({5-[(2-Méthoxyphényl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)acétyl]amino}-N-phénylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 2-[[2-[[5-[(2-methoxyphenyl)amino]-1,3,4-thiadiazol-2-yl]thio]acetyl]amino]-N-phenyl- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.705
Molar Refractivity: 134.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2733.45
ACD/KOC (pH 5.5): 10036.64
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2733.49
ACD/KOC (pH 7.4): 10036.81
Polar Surface Area: 159 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 77.6±5.0 dyne/cm
Molar Volume: 345.0±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  787.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  347.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-019  (Modified Grain method)
    Subcooled liquid VP: 7.05E-016 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):  0.2013
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.080323 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.820E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -21.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9601
   Biowin2 (Non-Linear Model)     :   0.9721
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8333  (months      )
   Biowin4 (Primary Survey Model) :   3.5230  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3029
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4755
 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):  9.4E-014 Pa (7.05E-016 mm Hg)
  Log Koa (Koawin est  ): 25.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.19E+007 
       Octanol/air (Koa) model:  6.31E+012 
   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 = 157.4998 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.815 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    :  1.157E+005
      Log Koc:  5.063 

 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 = 2.550 (BCF = 355.1)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.216E+019  hours   (3.423E+018 days)
    Half-Life from Model Lake : 8.963E+020  hours   (3.735E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       2.83e-007       1.63         1000       
   Water     8.19            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  4.18            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

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