(2E)-3-(2-Chlorophenyl)-N-(5,7-diphenyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acrylamide

Molecular FormulaC₂₆H₂₀ClN₅O
Average mass453.923 Da
Monoisotopic mass453.135651 Da
ChemSpider ID21334845

- Double-bond stereo

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Names and Synonyms

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

(2E)-3-(2-Chlorophenyl)-N-(5,7-diphenyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acrylamide [ACD/IUPAC Name]

(2E)-3-(2-Chlorophényl)-N-(5,7-diphényl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acrylamide [French] [ACD/IUPAC Name]

(2E)-3-(2-Chlorphenyl)-N-(5,7-diphenyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acrylamid [German] [ACD/IUPAC Name]

2-Propenamide, 3-(2-chlorophenyl)-N-(3,7-dihydro-5,7-diphenyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-, (2E)- [ACD/Index Name]

(2E)-3-(2-chlorophenyl)-N-(5,7-diphenyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide

(2E)-3-(2-Chlorophenyl)-N-(5,7-diphenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acrylamide

(2E)-3-(2-chlorophenyl)-N-(5,7-diphenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide

(E)-3-(2-chlorophenyl)-N-(5,7-diphenyl-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)prop-2-enamide

2-Propenamide, 3-(2-chlorophenyl)-N-(4,7-dihydro-5,7-diphenyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-, (2E)-

488801-94-1 [RN]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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:	1.687
Molar Refractivity:	131.3±0.5 cm³
#H bond acceptors:	6
#H bond donors:	2
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	1

ACD/LogP:	5.15
ACD/LogD (pH 5.5):	4.57
ACD/BCF (pH 5.5):	1749.41
ACD/KOC (pH 5.5):	7280.76
ACD/LogD (pH 7.4):	4.57
ACD/BCF (pH 7.4):	1757.39
ACD/KOC (pH 7.4):	7313.96
Polar Surface Area:	69 Å²
Polarizability:	52.0±0.5 10^-24cm³
Surface Tension:	53.6±7.0 dyne/cm
Molar Volume:	344.4±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  728.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  319.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-017  (Modified Grain method)
    Subcooled liquid VP: 2.92E-014 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):  65.39
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8864 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.57E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.300E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -18.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8149
   Biowin2 (Non-Linear Model)     :   0.6948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9770  (months      )
   Biowin4 (Primary Survey Model) :   3.2412  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3846
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2212
 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):  3.89E-012 Pa (2.92E-014 mm Hg)
  Log Koa (Koawin est  ): 20.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.71E+005 
       Octanol/air (Koa) model:  3.83E+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 = 166.1707 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 168.8307 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.772 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.760 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.700000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    15.750000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.871 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.746 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  6.15E+007
      Log Koc:  7.789 

 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 = 0.496 (BCF = 3.133)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.57E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.242E+017  hours   (9.342E+015 days)
    Half-Life from Model Lake : 2.446E+018  hours   (1.019E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       3.89e-006       0.846        1000       
   Water     33.5            1.44e+003    1000       
   Soil      66.4            2.88e+003    1000       
   Sediment  0.0886          1.3e+004     0          
     Persistence Time: 1.52e+003 hr

Click to predict properties on the Chemicalize site

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(2E)-3-(2-Chlorophenyl)-N-(5,7-diphenyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acrylamide

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