ChemSpider 2D Image | 2-[(4-Allyl-5-{[(1-methyl-2-naphthyl)oxy]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone | C25H22N4O4S

2-[(4-Allyl-5-{[(1-methyl-2-naphthyl)oxy]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone

  • Molecular FormulaC25H22N4O4S
  • Average mass474.532 Da
  • Monoisotopic mass474.136169 Da
  • ChemSpider ID1675514

More details:

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

2-[(4-Allyl-5-{[(1-methyl-2-naphthyl)oxy]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanon [German] [ACD/IUPAC Name]
2-[(4-Allyl-5-{[(1-methyl-2-naphthyl)oxy]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone [ACD/IUPAC Name]
2-[(4-Allyl-5-{[(1-méthyl-2-naphtyl)oxy]méthyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophényl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[[5-[[(1-methyl-2-naphthalenyl)oxy]methyl]-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]thio]-1-(3-nitrophenyl)- [ACD/Index Name]
2-[(4-allyl-5-{[(1-methyl-2-naphthyl)oxy]methyl}-4H-1,2,4-triazol-3-yl)thio]-1-(3-nitrophenyl)ethanone
2-[[5-[(1-methylnaphthalen-2-yl)oxymethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
2-[4-Allyl-5-(1-methyl-naphthalen-2-yloxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-(3-nitro-phenyl)-ethanone
2-{[5-{[(1-methylnaphthalen-2-yl)oxy]methyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3-nitrophenyl)ethanone
767327-26-4 [RN]

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

ZINC02887200 [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: 686.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.7±3.0 kJ/mol
    Flash Point: 369.1±34.3 °C
    Index of Refraction: 1.654
    Molar Refractivity: 133.0±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 6.14
    ACD/LogD (pH 5.5): 5.11
    ACD/BCF (pH 5.5): 4497.02
    ACD/KOC (pH 5.5): 14333.59
    ACD/LogD (pH 7.4): 5.11
    ACD/BCF (pH 7.4): 4497.12
    ACD/KOC (pH 7.4): 14333.87
    Polar Surface Area: 128 Å2
    Polarizability: 52.7±0.5 10-24cm3
    Surface Tension: 53.1±7.0 dyne/cm
    Molar Volume: 362.7±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) =  5.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-014  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  0.003556
       log Kow used: 5.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0043034 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.547E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.94  (KowWin est)
  Log Kaw used:  -13.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4100
   Biowin2 (Non-Linear Model)     :   0.0205
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8255  (months      )
   Biowin4 (Primary Survey Model) :   3.0411  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3889
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0939
 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):  1.49E-009 Pa (1.12E-011 mm Hg)
  Log Koa (Koawin est  ): 19.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E+003 
       Octanol/air (Koa) model:  1.55E+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 = 158.2011 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.811 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  7.246E+006
      Log Koc:  6.860 

 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 = 3.037 (BCF = 1090)
       log Kow used: 5.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.785E+012  hours   (1.577E+011 days)
    Half-Life from Model Lake : 4.129E+013  hours   (1.72E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              91.88  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.11  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       0.000137        1.52         1000       
   Water     2.55            1.44e+003    1000       
   Soil      51.2            2.88e+003    1000       
   Sediment  46.2            1.3e+004     0          
     Persistence Time: 5.11e+003 hr

    Click to predict properties on the Chemicalize site


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