ChemSpider 2D Image | 1-(4-Bromophenyl)-2-({4-ethyl-5-[(1R)-1-phenoxyethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)ethanone | C20H20BrN3O2S

1-(4-Bromophenyl)-2-({4-ethyl-5-[(1R)-1-phenoxyethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)ethanone

  • Molecular FormulaC20H20BrN3O2S
  • Average mass446.361 Da
  • Monoisotopic mass445.045959 Da
  • ChemSpider ID1640328

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-(4-Bromophenyl)-2-({4-ethyl-5-[(1R)-1-phenoxyethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)ethanone [ACD/IUPAC Name]
1-(4-Bromophényl)-2-({4-éthyl-5-[(1R)-1-phénoxyéthyl]-4H-1,2,4-triazol-3-yl}sulfanyl)éthanone [French] [ACD/IUPAC Name]
1-(4-Bromphenyl)-2-({4-ethyl-5-[(1R)-1-phenoxyethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)ethanon [German] [ACD/IUPAC Name]
Ethanone, 1-(4-bromophenyl)-2-[[4-ethyl-5-[(1R)-1-phenoxyethyl]-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]

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

ZINC02841204 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 622.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.2±3.0 kJ/mol
Flash Point: 330.1±34.3 °C
Index of Refraction: 1.638
Molar Refractivity: 114.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 5.04
ACD/BCF (pH 5.5): 3983.02
ACD/KOC (pH 5.5): 13140.83
ACD/LogD (pH 7.4): 5.04
ACD/BCF (pH 7.4): 3983.13
ACD/KOC (pH 7.4): 13141.18
Polar Surface Area: 82 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 48.2±7.0 dyne/cm
Molar Volume: 318.2±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.88E-011  (Modified Grain method)
    Subcooled liquid VP: 9.78E-009 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):  0.04185
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.52364 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.106E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -10.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6915
   Biowin2 (Non-Linear Model)     :   0.1957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0182  (months      )
   Biowin4 (Primary Survey Model) :   3.1100  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0278
   Biowin6 (MITI Non-Linear Model):   0.0114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0926
 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):  1.3E-006 Pa (9.78E-009 mm Hg)
  Log Koa (Koawin est  ): 16.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3 
       Octanol/air (Koa) model:  3.24E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.2894 E-12 cm3/molecule-sec
      Half-Life =     0.259 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.109 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.867E+005
      Log Koc:  5.687 

 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 = 2.585 (BCF = 384.2)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.917E+009  hours   (1.216E+008 days)
    Half-Life from Model Lake : 3.183E+010  hours   (1.326E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.51  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       0.00019         6.22         1000       
   Water     4.65            1.44e+003    1000       
   Soil      65.1            2.88e+003    1000       
   Sediment  30.2            1.3e+004     0          
     Persistence Time: 4.03e+003 hr

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