ChemSpider 2D Image | N-(3,4-dimethylphenyl)-2-[[5-[[(4,6-dimethyl-2-pyrimidinyl)thio]methyl]-4-(2-furanylmethyl)-1,2,4-triazol-3-yl]thio]acetamide | C24H26N6O2S2

N-(3,4-dimethylphenyl)-2-[[5-[[(4,6-dimethyl-2-pyrimidinyl)thio]methyl]-4-(2-furanylmethyl)-1,2,4-triazol-3-yl]thio]acetamide

  • Molecular FormulaC24H26N6O2S2
  • Average mass494.632 Da
  • Monoisotopic mass494.155853 Da
  • ChemSpider ID570350

More details:

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

Acetamide, N-(3,4-dimethylphenyl)-2-[[5-[[(4,6-dimethyl-2-pyrimidinyl)thio]methyl]-4-(2-furanylmethyl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
N-(3,4-dimethylphenyl)-2-[[5-[[(4,6-dimethyl-2-pyrimidinyl)thio]methyl]-4-(2-furanylmethyl)-1,2,4-triazol-3-yl]thio]acetamide
N-(3,4-Dimethylphenyl)-2-{[5-{[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]methyl}-4-(2-furylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-(3,4-Dimethylphenyl)-2-{[5-{[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]methyl}-4-(2-furylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-(3,4-Diméthylphényl)-2-{[5-{[(4,6-diméthyl-2-pyrimidinyl)sulfanyl]méthyl}-4-(2-furylméthyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
CID 655941
N-(3,4-dimethylphenyl)-2-[[5-[[(4,6-dimethylpyrimidin-2-yl)thio]methyl]-4-(2-furfuryl)-1,2,4-triazol-3-yl]thio]acetamide

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

ASN 02833901 [DBID]
MLS000031951 [DBID]
SMR000001842 [DBID]
ZINC00906938 [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: 1.681
Molar Refractivity: 139.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 4.40
ACD/BCF (pH 5.5): 1300.98
ACD/KOC (pH 5.5): 5898.98
ACD/LogD (pH 7.4): 4.40
ACD/BCF (pH 7.4): 1301.16
ACD/KOC (pH 7.4): 5899.80
Polar Surface Area: 149 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 52.0±7.0 dyne/cm
Molar Volume: 368.1±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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  686.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-016  (Modified Grain method)
    Subcooled liquid VP: 3.76E-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):  0.025
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.78151 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.72E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.383E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -16.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9409
   Biowin2 (Non-Linear Model)     :   0.7280
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7525  (months      )
   Biowin4 (Primary Survey Model) :   3.0654  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4714
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8756
 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):  5.01E-011 Pa (3.76E-013 mm Hg)
  Log Koa (Koawin est  ): 21.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.98E+004 
       Octanol/air (Koa) model:  2.32E+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 = 164.8048 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.779 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  5.934E+006
      Log Koc:  6.773 

 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 = 3.350 (BCF = 2237)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.72E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.759E+015  hours   (1.149E+014 days)
    Half-Life from Model Lake :  3.01E+016  hours   (1.254E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       8.9e-006        1.56         1000       
   Water     5.08            1.44e+003    1000       
   Soil      68              2.88e+003    1000       
   Sediment  26.9            1.3e+004     0          
     Persistence Time: 3.87e+003 hr

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