Found 309 results

Search term: MF = 'C_{18}H_{12}N_{4}O'
ChemSpider 2D Image | {[3-(5-Methyl-2-furyl)-1-phenyl-1H-pyrazol-4-yl]methylene}malononitrile | C18H12N4O

{[3-(5-Methyl-2-furyl)-1-phenyl-1H-pyrazol-4-yl]methylene}malononitrile

  • Molecular FormulaC18H12N4O
  • Average mass300.314 Da
  • Monoisotopic mass300.101105 Da
  • ChemSpider ID926865

More details:

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

{[3-(5-Methyl-2-furyl)-1-phenyl-1H-pyrazol-4-yl]methylen}malononitril [German] [ACD/IUPAC Name]
{[3-(5-Methyl-2-furyl)-1-phenyl-1H-pyrazol-4-yl]methylene}malononitrile [ACD/IUPAC Name]
{[3-(5-Méthyl-2-furyl)-1-phényl-1H-pyrazol-4-yl]méthylène}malononitrile [French] [ACD/IUPAC Name]
2-[3-(5-Methyl-furan-2-yl)-1-phenyl-1H-pyrazol-4-ylmethylene]-malononitrile
Propanedinitrile, 2-[[3-(5-methyl-2-furanyl)-1-phenyl-1H-pyrazol-4-yl]methylene]- [ACD/Index Name]
2-{[3-(5-METHYLFURAN-2-YL)-1-PHENYL-1H-PYRAZOL-4-YL]METHYLIDENE}PROPANEDINITRILE
2-{[3-(5-METHYLFURAN-2-YL)-1-PHENYLPYRAZOL-4-YL]METHYLIDENE}PROPANEDINITRILE

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

BAS 06990337 [DBID]
ZINC00804875 [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: 500.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.0±3.0 kJ/mol
Flash Point: 256.8±30.1 °C
Index of Refraction: 1.634
Molar Refractivity: 89.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 257.94
ACD/KOC (pH 5.5): 1852.57
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 257.94
ACD/KOC (pH 7.4): 1852.57
Polar Surface Area: 79 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 48.8±7.0 dyne/cm
Molar Volume: 251.5±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-010  (Modified Grain method)
    Subcooled liquid VP: 2.25E-008 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):  5.304
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  209.95 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.617E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -12.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4013
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3179  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2204  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0754
   Biowin6 (MITI Non-Linear Model):   0.0124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1545
 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):  3E-006 Pa (2.25E-008 mm Hg)
  Log Koa (Koawin est  ): 16.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1 
       Octanol/air (Koa) model:  8.87E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.1764 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.105 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.005250 E-17 cm3/molecule-sec
      Half-Life =   218.285 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.854E+004
      Log Koc:  4.895 

 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 = 2.093 (BCF = 123.9)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.511E+011  hours   (1.463E+010 days)
    Half-Life from Model Lake :  3.83E+012  hours   (1.596E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       1.21e-006       2.21         1000       
   Water     11.4            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.13            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

Click to predict properties on the Chemicalize site


Advertisement