Found 1701 results

Search term: MF = 'C_{28}H_{29}N_{5}O_{4}'
ChemSpider 2D Image | 2-(3,4-Dimethoxyphenyl)-N-[7-(4-methoxyphenyl)-5-phenyl-1,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide | C28H29N5O4

2-(3,4-Dimethoxyphenyl)-N-[7-(4-methoxyphenyl)-5-phenyl-1,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide

  • Molecular FormulaC28H29N5O4
  • Average mass499.561 Da
  • Monoisotopic mass499.221954 Da
  • ChemSpider ID4806434

More details:

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

2-(3,4-Dimethoxyphenyl)-N-[7-(4-methoxyphenyl)-5-phenyl-1,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamid [German] [ACD/IUPAC Name]
2-(3,4-Dimethoxyphenyl)-N-[7-(4-methoxyphenyl)-5-phenyl-1,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide [ACD/IUPAC Name]
2-(3,4-Diméthoxyphényl)-N-[7-(4-méthoxyphényl)-5-phényl-1,5,6,7-tétrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acétamide [French] [ACD/IUPAC Name]
Benzeneacetamide, 3,4-dimethoxy-N-[1,5,6,7-tetrahydro-7-(4-methoxyphenyl)-5-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]- [ACD/Index Name]
2-(3,4-dimethoxyphenyl)-N-[(5S,7R)-7-(4-methoxyphenyl)-5-phenyl-1,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
2-(3,4-dimethoxyphenyl)-N-[7-(4-methoxyphenyl)-5-phenyl-1,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
2-(3,4-dimethoxyphenyl)-N-[7-(4-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide
845665-90-9 [RN]
AC1O1FK7
AGN-PC-0LRBGM
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    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: 1.647
    Molar Refractivity: 139.5±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.54
    ACD/LogD (pH 5.5): 2.88
    ACD/BCF (pH 5.5): 79.72
    ACD/KOC (pH 5.5): 678.66
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 138.96
    ACD/KOC (pH 7.4): 1182.99
    Polar Surface Area: 97 Å2
    Polarizability: 55.3±0.5 10-24cm3
    Surface Tension: 48.9±7.0 dyne/cm
    Molar Volume: 383.9±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  761.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  334.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-018  (Modified Grain method)
    Subcooled liquid VP: 3.69E-015 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):  1.08
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.874 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.67E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.878E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -21.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2984
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8138  (months      )
   Biowin4 (Primary Survey Model) :   3.5001  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3904
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5391
 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):  4.92E-013 Pa (3.69E-015 mm Hg)
  Log Koa (Koawin est  ): 25.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.1E+006 
       Octanol/air (Koa) model:  2.62E+012 
   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 = 174.4046 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.736 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.345E+007
      Log Koc:  7.638 

 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 = 1.846 (BCF = 70.21)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.67E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.802E+020  hours   (1.168E+019 days)
    Half-Life from Model Lake : 3.057E+021  hours   (1.274E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       1.58e-008       1.47         1000       
   Water     9.61            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.513           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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