ChemSpider 2D Image | 2-({4-Amino-5-[(4-isopropylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(1-azepanyl)ethanone | C20H29N5O2S

2-({4-Amino-5-[(4-isopropylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(1-azepanyl)ethanone

  • Molecular FormulaC20H29N5O2S
  • Average mass403.542 Da
  • Monoisotopic mass403.204193 Da
  • ChemSpider ID7076230

More details:

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

2-({4-Amino-5-[(4-isopropylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(1-azepanyl)ethanon [German] [ACD/IUPAC Name]
2-({4-Amino-5-[(4-isopropylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(1-azepanyl)ethanone [ACD/IUPAC Name]
2-({4-Amino-5-[(4-isopropylphénoxy)méthyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(1-azépanyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[[4-amino-5-[[4-(1-methylethyl)phenoxy]methyl]-4H-1,2,4-triazol-3-yl]thio]-1-(hexahydro-1H-azepin-1-yl)- [ACD/Index Name]

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

ZINC07672785 [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: 643.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.9±3.0 kJ/mol
Flash Point: 342.7±34.3 °C
Index of Refraction: 1.639
Molar Refractivity: 112.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 91.03
ACD/KOC (pH 5.5): 878.98
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 91.03
ACD/KOC (pH 7.4): 879.03
Polar Surface Area: 112 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 50.9±7.0 dyne/cm
Molar Volume: 313.2±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-012  (Modified Grain method)
    Subcooled liquid VP: 9.85E-010 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):  4.95
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  296.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.63E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.138E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -16.638  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.878
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9522
   Biowin2 (Non-Linear Model)     :   0.9424
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1202  (months      )
   Biowin4 (Primary Survey Model) :   3.4795  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0305
   Biowin6 (MITI Non-Linear Model):   0.0120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8774
 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):  1.31E-007 Pa (9.85E-010 mm Hg)
  Log Koa (Koawin est  ): 19.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.8 
       Octanol/air (Koa) model:  1.85E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.4857 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.847 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.321E+006
      Log Koc:  6.121 

 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 = 1.797 (BCF = 62.67)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  5.63E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.089E+015  hours   (8.704E+013 days)
    Half-Life from Model Lake : 2.279E+016  hours   (9.496E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       3.99e-009       3.69         1000       
   Water     9.8             1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.439           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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