Found 4436 results

Search term: MF = 'C_{25}H_{23}N_{3}O_{2}'
ChemSpider 2D Image | MFCD01245808 | C25H23N3O2

MFCD01245808

  • Molecular FormulaC25H23N3O2
  • Average mass397.469 Da
  • Monoisotopic mass397.179016 Da
  • ChemSpider ID1079137

  • Double-bond stereo - Double-bond stereo

More details:

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

3H-Pyrazol-3-one, 1,2-dihydro-1,5-dimethyl-2-phenyl-4-[[(1E)-[3-(phenylmethoxy)phenyl]methylene]amino]- [ACD/Index Name]
4-({(E)-[3-(Benzyloxy)phenyl]methylene}amino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
4-({(E)-[3-(benzyloxy)phenyl]methylidene}amino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
4-{(E)-[3-(Benzyloxy)benzyliden]amino}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
4-{(E)-[3-(Benzyloxy)benzylidene]amino}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
4-{(E)-[3-(Benzyloxy)benzylidène]amino}-1,5-diméthyl-2-phényl-1,2-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
MFCD01245808
(E)-4-((3-(benzyloxy)benzylidene)amino)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one
324532-80-1 [RN]
4-((3-BENZYLOXY-BENZYLIDENE)-AMINO)-1,5-DIMETHYL-2-PH-1,2-DIHYDRO-PYRAZOL-3-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv1_019579 [DBID]
EU-0068225 [DBID]
ZINC01107500 [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: 550.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.0±3.0 kJ/mol
    Flash Point: 286.4±32.9 °C
    Index of Refraction: 1.606
    Molar Refractivity: 120.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.03
    ACD/LogD (pH 5.5): 2.03
    ACD/BCF (pH 5.5): 7.56
    ACD/KOC (pH 5.5): 45.45
    ACD/LogD (pH 7.4): 3.34
    ACD/BCF (pH 7.4): 154.90
    ACD/KOC (pH 7.4): 931.70
    Polar Surface Area: 45 Å2
    Polarizability: 47.7±0.5 10-24cm3
    Surface Tension: 43.8±7.0 dyne/cm
    Molar Volume: 349.1±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.67E-012  (Modified Grain method)
    Subcooled liquid VP: 9.64E-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):  0.451
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6999 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.416E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -10.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.050
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9464
   Biowin2 (Non-Linear Model)     :   0.9612
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3067  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3612  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2247
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0190
 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):  1.29E-007 Pa (9.64E-010 mm Hg)
  Log Koa (Koawin est  ): 15.050
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.3 
       Octanol/air (Koa) model:  275 
   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 =  91.1774 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.408 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  8.379E+005
      Log Koc:  5.923 

 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 = 2.769 (BCF = 587.6)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.656E+009  hours   (6.899E+007 days)
    Half-Life from Model Lake : 1.806E+010  hours   (7.526E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.00653         2.52         1000       
   Water     10.3            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  7.93            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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