ChemSpider 2D Image | (4-Biphenylylhydrazono)malononitrile | C15H10N4

(4-Biphenylylhydrazono)malononitrile

  • Molecular FormulaC15H10N4
  • Average mass246.267 Da
  • Monoisotopic mass246.090546 Da
  • ChemSpider ID1259098

More details:

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

(4-Biphenylylhydrazono)malononitril [German] [ACD/IUPAC Name]
(4-Biphenylylhydrazono)malononitrile [ACD/IUPAC Name]
(4-Biphénylylhydrazono)malononitrile [French] [ACD/IUPAC Name]
Propanedinitrile, 2-(2-[1,1'-biphenyl]-4-ylhydrazinylidene)- [ACD/Index Name]
[1,1'-biphenyl]-4-ylcarbonohydrazonoyl dicyanide
2-[(4-phenylphenyl)hydrazinylidene]propanedinitrile
302936-41-0 [RN]
N-{[1,1'-biphenyl]-4-yl}-1-cyanomethanecarbohydrazonoyl cyanide

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

ZINC01465998 [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: 408.2±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.0±3.0 kJ/mol
    Flash Point: 200.7±26.8 °C
    Index of Refraction: 1.612
    Molar Refractivity: 76.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.34
    ACD/LogD (pH 5.5): 3.94
    ACD/BCF (pH 5.5): 567.65
    ACD/KOC (pH 5.5): 3190.63
    ACD/LogD (pH 7.4): 3.14
    ACD/BCF (pH 7.4): 90.82
    ACD/KOC (pH 7.4): 510.46
    Polar Surface Area: 72 Å2
    Polarizability: 30.3±0.5 10-24cm3
    Surface Tension: 47.5±7.0 dyne/cm
    Molar Volume: 220.1±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-008  (Modified Grain method)
    Subcooled liquid VP: 5.52E-007 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):  5.609
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.876 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 :   4.45E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.879E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -7.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.010
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3724
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5122  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3669  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1967
   Biowin6 (MITI Non-Linear Model):   0.0459
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1954
 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):  7.36E-005 Pa (5.52E-007 mm Hg)
  Log Koa (Koawin est  ): 12.010
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0408 
       Octanol/air (Koa) model:  0.251 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.596 
       Mackay model           :  0.765 
       Octanol/air (Koa) model:  0.953 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.8621 E-12 cm3/molecule-sec
      Half-Life =     0.316 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.790 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.68 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.216E+004
      Log Koc:  4.085 

 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 = 2.587 (BCF = 386.4)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.065E+006  hours   (8.603E+004 days)
    Half-Life from Model Lake : 2.252E+007  hours   (9.385E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       0.00872         7.58         1000       
   Water     10.7            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  4.73            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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