ChemSpider 2D Image | MFCD03460712 | C27H28N4O2S

MFCD03460712

  • Molecular FormulaC27H28N4O2S
  • Average mass472.602 Da
  • Monoisotopic mass472.193298 Da
  • ChemSpider ID2922970

More details:

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

539808-94-1 [RN]
Acetamide, N-(2,3-dimethylphenyl)-2-[[4-(2,4-dimethylphenyl)-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
MFCD03460712
N-(2,3-Dimethylphenyl)-2-{[4-(2,4-dimethylphenyl)-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-(2,3-Dimethylphenyl)-2-{[4-(2,4-dimethylphenyl)-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-(2,3-Diméthylphényl)-2-{[4-(2,4-diméthylphényl)-5-(phénoxyméthyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
N-(2,3-Dimethylphenyl)-2-((4-(2,4-dimethylphenyl)-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl)thio)acetamide
N-(2,3-DIMETHYLPHENYL)-2-([4-(2,4-DIMETHYLPHENYL)-5-(PHENOXYMETHYL)-4H-1,2,4-TRIAZOL-3-YL]SULFANYL)ACETAMIDE
N-(2,3-dimethylphenyl)-2-[4-(2,4-dimethylphenyl)-5-(phenoxymethyl)(1,2,4-triazol-3-ylthio)]acetamide

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

A3057/0129133 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.628
Molar Refractivity: 139.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.33
ACD/LogD (pH 5.5): 6.26
ACD/BCF (pH 5.5): 33949.53
ACD/KOC (pH 5.5): 60918.01
ACD/LogD (pH 7.4): 6.26
ACD/BCF (pH 7.4): 33951.84
ACD/KOC (pH 7.4): 60922.16
Polar Surface Area: 94 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 44.8±7.0 dyne/cm
Molar Volume: 392.5±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) =  5.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  670.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-015  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  0.01133
       log Kow used: 5.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0024906 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.61E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.092E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.83  (KowWin est)
  Log Kaw used:  -17.406  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2114
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7650  (months      )
   Biowin4 (Primary Survey Model) :   3.1792  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1221
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8538
 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):  1.37E-010 Pa (1.03E-012 mm Hg)
  Log Koa (Koawin est  ): 23.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E+004 
       Octanol/air (Koa) model:  4.23E+010 
   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 =  82.5383 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.555 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    :  1.325E+007
      Log Koc:  7.122 

 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 = 3.786 (BCF = 6114)
       log Kow used: 5.83 (estimated)

 Volatilization from Water:
    Henry LC:  9.61E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.324E+016  hours   (5.519E+014 days)
    Half-Life from Model Lake : 1.445E+017  hours   (6.02E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              91.27  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.51  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       4.92e-007       3.11         1000       
   Water     2.86            1.44e+003    1000       
   Soil      53.4            2.88e+003    1000       
   Sediment  43.8            1.3e+004     0          
     Persistence Time: 4.93e+003 hr

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