ChemSpider 2D Image | MFCD00417387 | C16H15N3O2

MFCD00417387

  • Molecular FormulaC16H15N3O2
  • Average mass281.309 Da
  • Monoisotopic mass281.116425 Da
  • ChemSpider ID542544

  • Double-bond stereo - Double-bond stereo

More details:

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

3H-Pyrazol-3-one, 4-[[(1E)-2-furanylmethylene]amino]-1,2-dihydro-1,5-dimethyl-2-phenyl- [ACD/Index Name]
4-([(E)-2-Furylmethylidene]amino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
4-[(E)-(2-Furylmethylen)amino]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
4-[(E)-(2-Furylmethylene)amino]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
4-[(E)-(2-Furylméthylène)amino]-1,5-diméthyl-2-phényl-1,2-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
4-[(Furan-2-ylmethylene)-amino]-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one
4-{[(E)-2-Furylmethylene]amino}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
MFCD00417387
(E)-4-((furan-2-ylmethylene)amino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
(E)-4-((furan-2-ylmethylene)amino)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one
More...

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

A1652/0070524 [DBID]
BAS 00379537 [DBID]
MLS000104725 [DBID]
SDCCGMLS-0064635.P001 [DBID]
SDCCGMLS-0064635.P002 [DBID]
SMR000054658 [DBID]
ZINC00100363 [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: 400.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.2±3.0 kJ/mol
Flash Point: 196.2±31.5 °C
Index of Refraction: 1.617
Molar Refractivity: 81.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.08
ACD/LogD (pH 5.5): 0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.73
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 6.29
ACD/KOC (pH 7.4): 106.96
Polar Surface Area: 49 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 45.6±7.0 dyne/cm
Molar Volume: 233.0±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.03E-008  (Modified Grain method)
    Subcooled liquid VP: 1.62E-006 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):  260.3
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12082 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 :   1.47E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.731E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -8.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7417
   Biowin2 (Non-Linear Model)     :   0.6928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5995  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4468  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0680
   Biowin6 (MITI Non-Linear Model):   0.0130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1648
 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):  0.000216 Pa (1.62E-006 mm Hg)
  Log Koa (Koawin est  ): 10.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0139 
       Octanol/air (Koa) model:  0.00502 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.334 
       Mackay model           :  0.526 
       Octanol/air (Koa) model:  0.287 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.7022 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.021 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): 0.43 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.587E+004
      Log Koc:  4.201 

 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 = 0.906 (BCF = 8.062)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.68E+006  hours   (2.783E+005 days)
    Half-Life from Model Lake : 7.288E+007  hours   (3.037E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       0.00223         1.88         1000       
   Water     21.6            900          1000       
   Soil      78.3            1.8e+003     1000       
   Sediment  0.0932          8.1e+003     0          
     Persistence Time: 1.44e+003 hr

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