ChemSpider 2D Image | [4-(1-Piperidinyl)benzylidene]malononitrile | C15H15N3

[4-(1-Piperidinyl)benzylidene]malononitrile

  • Molecular FormulaC15H15N3
  • Average mass237.300 Da
  • Monoisotopic mass237.126602 Da
  • ChemSpider ID284856

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

[4-(1-Piperidinyl)benzyliden]malononitril [German] [ACD/IUPAC Name]
[4-(1-Piperidinyl)benzylidene]malononitrile [ACD/IUPAC Name]
[4-(1-Pipéridinyl)benzylidène]malononitrile [French] [ACD/IUPAC Name]
[4-(Piperidin-1-yl)benzylidene]malononitrile
[4-(piperidin-1-yl)benzylidene]propanedinitrile
2-(4-Piperidin-1-yl-benzylidene)-malononitrile
2-[(4-Piperidinophenyl)methylene]malononitrile
2-[4-(1-piperidinyl)benzylidene]malononitrile
Propanedinitrile, 2-[[4-(1-piperidinyl)phenyl]methylene]- [ACD/Index Name]
T6NTJ AR D1UYCN&CN [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02879728 [DBID]
NSC275407 [DBID]
ZINC00885601 [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: 437.1±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.4±3.0 kJ/mol
    Flash Point: 196.5±15.2 °C
    Index of Refraction: 1.609
    Molar Refractivity: 71.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.13
    ACD/LogD (pH 5.5): 2.80
    ACD/BCF (pH 5.5): 78.50
    ACD/KOC (pH 5.5): 790.40
    ACD/LogD (pH 7.4): 2.80
    ACD/BCF (pH 7.4): 78.57
    ACD/KOC (pH 7.4): 791.13
    Polar Surface Area: 51 Å2
    Polarizability: 28.3±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 205.8±3.0 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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-007  (Modified Grain method)
    Subcooled liquid VP: 5.76E-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):  11.41
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5074.3 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 :   2.25E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.976E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -8.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0433
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2552  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0870  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2023
   Biowin6 (MITI Non-Linear Model):   0.0472
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2941
 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):  0.000768 Pa (5.76E-006 mm Hg)
  Log Koa (Koawin est  ): 11.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00391 
       Octanol/air (Koa) model:  0.122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.124 
       Mackay model           :  0.238 
       Octanol/air (Koa) model:  0.907 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.6162 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.775 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.005250 E-17 cm3/molecule-sec
      Half-Life =   218.285 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.181 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3722
      Log Koc:  3.571 

 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 = 2.114 (BCF = 130.1)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.009E+006  hours   (1.67E+005 days)
    Half-Life from Model Lake : 4.373E+007  hours   (1.822E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       0.00188         1.55         1000       
   Water     11.6            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.22            8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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