ChemSpider 2D Image | [(1-Phenyl-4,5-dihydro-1H-pyrazol-3-yl)methylene]malononitrile | C13H10N4

[(1-Phenyl-4,5-dihydro-1H-pyrazol-3-yl)methylene]malononitrile

  • Molecular FormulaC13H10N4
  • Average mass222.245 Da
  • Monoisotopic mass222.090546 Da
  • ChemSpider ID3441119

More details:

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

[(1-Phenyl-4,5-dihydro-1H-pyrazol-3-yl)methylen]malononitril [German] [ACD/IUPAC Name]
[(1-Phenyl-4,5-dihydro-1H-pyrazol-3-yl)methylene]malononitrile [ACD/IUPAC Name]
[(1-Phényl-4,5-dihydro-1H-pyrazol-3-yl)méthylène]malononitrile [French] [ACD/IUPAC Name]
Propanedinitrile, 2-[(4,5-dihydro-1-phenyl-1H-pyrazol-3-yl)methylene]- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 363.9±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.0±3.0 kJ/mol
Flash Point: 173.9±30.7 °C
Index of Refraction: 1.621
Molar Refractivity: 68.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.20
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 9.99
ACD/KOC (pH 5.5): 180.81
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 9.99
ACD/KOC (pH 7.4): 180.81
Polar Surface Area: 63 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 49.7±7.0 dyne/cm
Molar Volume: 193.9±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-007  (Modified Grain method)
    Subcooled liquid VP: 7.5E-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):  36.91
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6635.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.074E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -7.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3838
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5653  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4016  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2810
   Biowin6 (MITI Non-Linear Model):   0.0895
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2636
 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):  0.001 Pa (7.5E-006 mm Hg)
  Log Koa (Koawin est  ): 10.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.003 
       Octanol/air (Koa) model:  0.0213 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0978 
       Mackay model           :  0.194 
       Octanol/air (Koa) model:  0.631 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.3833 E-12 cm3/molecule-sec
      Half-Life =     0.478 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.734 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.000438 E-17 cm3/molecule-sec
      Half-Life =  2619.425 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.146 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2686
      Log Koc:  3.429 

 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 = 1.728 (BCF = 53.44)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.193E+006  hours   (9.138E+004 days)
    Half-Life from Model Lake : 2.392E+007  hours   (9.969E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       0.00338         11.5         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.396           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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