ChemSpider 2D Image | (Phenylhydrazono)malononitrile | C9H6N4

(Phenylhydrazono)malononitrile

  • Molecular FormulaC9H6N4
  • Average mass170.171 Da
  • Monoisotopic mass170.059250 Da
  • ChemSpider ID60863

More details:

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

(2-phenylhydrazinylidene)propanedinitrile
(Phenylhydrazono)malononitril [German] [ACD/IUPAC Name]
(Phenylhydrazono)malononitrile [ACD/IUPAC Name]
(Phénylhydrazono)malononitrile [French] [ACD/IUPAC Name]
2-(2-phenylhydrazinylidene)-Propanedinitrile
2-(phenylhydrazono)malononitrile
306-18-3 [RN]
Phenylhydrazonopropanedinitrile
Propanedinitrile, (phenylhydrazono)-
Propanedinitrile, 2-(2-phenylhydrazinylidene)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00195983 [DBID]
CCRIS 4693 [DBID]
NSC 29560 [DBID]
NSC29560 [DBID]
ZINC00039770 [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: 289.7±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.9±3.0 kJ/mol
    Flash Point: 129.0±22.6 °C
    Index of Refraction: 1.592
    Molar Refractivity: 51.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.27
    ACD/LogD (pH 5.5): 2.47
    ACD/BCF (pH 5.5): 43.67
    ACD/KOC (pH 5.5): 511.80
    ACD/LogD (pH 7.4): 1.78
    ACD/BCF (pH 7.4): 8.96
    ACD/KOC (pH 7.4): 104.97
    Polar Surface Area: 72 Å2
    Polarizability: 20.4±0.5 10-24cm3
    Surface Tension: 48.5±7.0 dyne/cm
    Molar Volume: 151.9±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) =  2.50
    Log Kow (Exper. database match) =  2.67
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000134 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):  322
       log Kow used: 2.67 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10967 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 :   5.79E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.711E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (exp database)
  Log Kaw used:  -6.626  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4086
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6804  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4767  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3903
   Biowin6 (MITI Non-Linear Model):   0.2111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5771
 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):  0.0179 Pa (0.000134 mm Hg)
  Log Koa (Koawin est  ): 9.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000168 
       Octanol/air (Koa) model:  0.000485 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00603 
       Mackay model           :  0.0133 
       Octanol/air (Koa) model:  0.0374 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.6580 E-12 cm3/molecule-sec
      Half-Life =     0.251 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.009 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  322
      Log Koc:  2.508 

 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 = 1.356 (BCF = 22.69)
       log Kow used: 2.67 (expkow database)

 Volatilization from Water:
    Henry LC:  5.79E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.319E+005  hours   (5496 days)
    Half-Life from Model Lake : 1.439E+006  hours   (5.996E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       0.0396          6.02         1000       
   Water     15.6            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.177           8.1e+003     0          
     Persistence Time: 1.54e+003 hr

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