Found 1574 results

Search term: MF = 'C_{29}H_{25}N_{3}O_{3}'
ChemSpider 2D Image | MFCD02220689 | C29H25N3O3

MFCD02220689

  • Molecular FormulaC29H25N3O3
  • Average mass463.527 Da
  • Monoisotopic mass463.189606 Da
  • ChemSpider ID2165667

  • Double-bond stereo - Double-bond stereo

More details:

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

4-Methyl-N-{(1Z)-3-oxo-1-(3-phenoxyphenyl)-3-[(4-pyridinylmethyl)amino]-1-propen-2-yl}benzamid [German] [ACD/IUPAC Name]
4-Methyl-N-{(1Z)-3-oxo-1-(3-phenoxyphenyl)-3-[(4-pyridinylmethyl)amino]-1-propen-2-yl}benzamide [ACD/IUPAC Name]
4-Méthyl-N-{(1Z)-3-oxo-1-(3-phénoxyphényl)-3-[(4-pyridinylméthyl)amino]-1-propén-2-yl}benzamide [French] [ACD/IUPAC Name]
4-Methyl-N-{(1Z)-3-oxo-1-(3-phenoxyphenyl)-3-[(pyridin-4-ylmethyl)amino]prop-1-en-2-yl}benzamide
Benzamide, 4-methyl-N-[(Z)-2-(3-phenoxyphenyl)-1-[[(4-pyridinylmethyl)amino]carbonyl]ethenyl]- [ACD/Index Name]
MFCD02220689
(2Z)-2-[(4-methylphenyl)carbonylamino]-3-(3-phenoxyphenyl)-N-(4-pyridylmethyl)prop-2-enamide
(2Z)-2-[(4-methylphenyl)formamido]-3-(3-phenoxyphenyl)-N-[(pyridin-4-yl)methyl]prop-2-enamide
4-ME-N(2-(3-PHENOXYPHENYL)-1-(((4-PYRIDINYLMETHYL)AMINO)CARBONYL)VINYL)BENZAMIDE
4-methyl-N-(2-(3-phenoxyphenyl)-1-{[(4-pyridinylmethyl)amino]carbonyl}vinyl)benzamide

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

BIM-0002463.P001 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 774.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 112.7±3.0 kJ/mol
Flash Point: 422.2±32.9 °C
Index of Refraction: 1.646
Molar Refractivity: 137.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 513.45
ACD/KOC (pH 5.5): 2706.01
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 761.36
ACD/KOC (pH 7.4): 4012.57
Polar Surface Area: 80 Å2
Polarizability: 54.4±0.5 10-24cm3
Surface Tension: 53.5±3.0 dyne/cm
Molar Volume: 378.2±3.0 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) =  5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  718.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-017  (Modified Grain method)
    Subcooled liquid VP: 5.18E-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):  0.4122
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1806 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.45E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.217E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.59  (KowWin est)
  Log Kaw used:  -15.579  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1073
   Biowin2 (Non-Linear Model)     :   0.9918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7413  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5846  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1202
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3373
 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):  6.91E-012 Pa (5.18E-014 mm Hg)
  Log Koa (Koawin est  ): 21.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34E+005 
       Octanol/air (Koa) model:  3.62E+008 
   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 =  48.3204 E-12 cm3/molecule-sec
      Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.656 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  6.218E+006
      Log Koc:  6.794 

 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 = 3.603 (BCF = 4009)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  6.45E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.954E+014  hours   (8.143E+012 days)
    Half-Life from Model Lake : 2.132E+015  hours   (8.883E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              89.31  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.56  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       0.000324        3.78         1000       
   Water     1.82            4.32e+003    1000       
   Soil      68.6            8.64e+003    1000       
   Sediment  29.6            3.89e+004    0          
     Persistence Time: 1.14e+004 hr

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