ChemSpider 2D Image | MFCD00712266 | C23H21N3O2

MFCD00712266

  • Molecular FormulaC23H21N3O2
  • Average mass371.432 Da
  • Monoisotopic mass371.163391 Da
  • ChemSpider ID998082

  • Double-bond stereo - Double-bond stereo

More details:

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

1,5-dimethyl-4-({(1E)-[5-(2-methylphenyl)-2-furyl]methylene}amino)-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
1,5-Dimethyl-4-({(E)-[5-(2-methylphenyl)-2-furyl]methylene}amino)-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
1,5-DIMETHYL-4-({(E)-[5-(2-METHYLPHENYL)-2-FURYL]METHYLIDENE}AMINO)-2-PHENYL-1,2-DIHYDRO-3H-PYRAZOL-3-ONE
1,5-Dimethyl-4-[(E)-{[5-(2-methylphenyl)-2-furyl]methylen}amino]-2-phenyl-1,2-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
1,5-Dimethyl-4-[(E)-{[5-(2-methylphenyl)-2-furyl]methylene}amino]-2-phenyl-1,2-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
1,5-Diméthyl-4-[(E)-{[5-(2-méthylphényl)-2-furyl]méthylène}amino]-2-phényl-1,2-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
3H-Pyrazol-3-one, 1,2-dihydro-1,5-dimethyl-4-[[(1E)-[5-(2-methylphenyl)-2-furanyl]methylene]amino]-2-phenyl- [ACD/Index Name]
MFCD00712266
(E)-1,5-dimethyl-2-phenyl-4-(((5-(o-tolyl)furan-2-yl)methylene)amino)-1H-pyrazol-3(2H)-one
1,5-Dimethyl-2-phenyl-4-[(5-o-tolyl-furan-2-ylmethylene)-amino]-1,2-dihydro-pyrazol-3-one
More...

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

EU-0035403 [DBID]
MLS000084883 [DBID]
SMR000019229 [DBID]
ZINC00939275 [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: 506.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 260.3±32.9 °C
Index of Refraction: 1.620
Molar Refractivity: 111.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 4.24
ACD/KOC (pH 5.5): 31.07
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 93.29
ACD/KOC (pH 7.4): 683.11
Polar Surface Area: 49 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 43.9±7.0 dyne/cm
Molar Volume: 316.1±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-011  (Modified Grain method)
    Subcooled liquid VP: 2.82E-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):  0.8058
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.952 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 :   1.25E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.049E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -9.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7535
   Biowin2 (Non-Linear Model)     :   0.5276
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3255  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2482  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2700
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4933
 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):  3.76E-007 Pa (2.82E-009 mm Hg)
  Log Koa (Koawin est  ): 13.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.98 
       Octanol/air (Koa) model:  12.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.5729 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.082 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.91E+005
      Log Koc:  5.996 

 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 = 2.686 (BCF = 485.5)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.027E+007  hours   (3.761E+006 days)
    Half-Life from Model Lake : 9.848E+008  hours   (4.103E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       0.0262          1.99         1000       
   Water     12.1            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  7.19            8.1e+003     0          
     Persistence Time: 1.6e+003 hr

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