ChemSpider 2D Image | (2E)-1-Phenyl-3-[4-(5-phenyl-1H-1,2,3-triazol-1-yl)phenyl]-2-propen-1-one | C23H17N3O

(2E)-1-Phenyl-3-[4-(5-phenyl-1H-1,2,3-triazol-1-yl)phenyl]-2-propen-1-one

  • Molecular FormulaC23H17N3O
  • Average mass351.401 Da
  • Monoisotopic mass351.137177 Da
  • ChemSpider ID4775942

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-Phenyl-3-[4-(5-phenyl-1H-1,2,3-triazol-1-yl)phenyl]-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-Phenyl-3-[4-(5-phenyl-1H-1,2,3-triazol-1-yl)phenyl]-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-Phényl-3-[4-(5-phényl-1H-1,2,3-triazol-1-yl)phényl]-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 1-phenyl-3-[4-(5-phenyl-1H-1,2,3-triazol-1-yl)phenyl]-, (2E)- [ACD/Index Name]
(2E)-1-phenyl-3-[4-(5-phenyl-1H-1,2,3-triazol-1-yl)phenyl]prop-2-en-1-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4531544/

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

ZINC05491234 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 582.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.0±3.0 kJ/mol
Flash Point: 305.9±32.9 °C
Index of Refraction: 1.632
Molar Refractivity: 109.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.35
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 2116.02
ACD/KOC (pH 5.5): 8356.10
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 2116.02
ACD/KOC (pH 7.4): 8356.11
Polar Surface Area: 48 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 47.2±7.0 dyne/cm
Molar Volume: 306.1±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.5E-011  (Modified Grain method)
    Subcooled liquid VP: 7.28E-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):  0.7077
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.80904 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.593E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -12.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8433
   Biowin2 (Non-Linear Model)     :   0.7620
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4441  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3283  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0799
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6979
 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):  9.71E-007 Pa (7.28E-009 mm Hg)
  Log Koa (Koawin est  ): 16.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.09 
       Octanol/air (Koa) model:  1.36E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.2632 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  30.9232 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.541 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.151 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.836E+006
      Log Koc:  6.453 

 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 = 2.007 (BCF = 101.6)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.097E+010  hours   (2.541E+009 days)
    Half-Life from Model Lake : 6.652E+011  hours   (2.772E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       2.18e-005       6.74         1000       
   Water     9.69            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  9.33            8.1e+003     0          
     Persistence Time: 2.03e+003 hr

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