ChemSpider 2D Image | MFCD01432260 | C22H18N4OS

MFCD01432260

  • Molecular FormulaC22H18N4OS
  • Average mass386.470 Da
  • Monoisotopic mass386.120117 Da
  • ChemSpider ID850175

More details:

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

2-((4,5-DIPHENYL-4H-1,2,4-TRIAZOL-3-YL)THIO)-N-PHENYLACETAMIDE
2-[(4,5-Diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamid [German] [ACD/IUPAC Name]
2-[(4,5-Diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide [ACD/IUPAC Name]
2-[(4,5-Diphényl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-phénylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)thio]-N-phenyl- [ACD/Index Name]
MFCD01432260
2-(4,5-diphenyl(1,2,4-triazol-3-ylthio))-N-phenylacetamide
2-(4,5-Diphenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-phenyl-acetamide

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

A3207/0135991 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.670
Molar Refractivity: 115.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.06
ACD/LogD (pH 5.5): 4.62
ACD/BCF (pH 5.5): 1922.93
ACD/KOC (pH 5.5): 7802.88
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1922.98
ACD/KOC (pH 7.4): 7803.08
Polar Surface Area: 85 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 52.7±7.0 dyne/cm
Molar Volume: 309.2±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.06E-014  (Modified Grain method)
    Subcooled liquid VP: 3.11E-011 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):  1.008
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56159 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.562E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -16.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1580
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3569  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5102  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1383
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4827
 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):  4.15E-009 Pa (3.11E-011 mm Hg)
  Log Koa (Koawin est  ): 20.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  723 
       Octanol/air (Koa) model:  8.73E+007 
   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 =  24.7551 E-12 cm3/molecule-sec
      Half-Life =     0.432 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.185 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    :  2.388E+006
      Log Koc:  6.378 

 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 = 2.515 (BCF = 327.7)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.107E+015  hours   (4.611E+013 days)
    Half-Life from Model Lake : 1.207E+016  hours   (5.031E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       3.9e-007        10.4         1000       
   Water     10.7            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  3.83            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

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