ChemSpider 2D Image | Piperidin-4-ylacetonitrile | C7H12N2

Piperidin-4-ylacetonitrile

  • Molecular FormulaC7H12N2
  • Average mass124.184 Da
  • Monoisotopic mass124.100044 Da
  • ChemSpider ID8187478

More details:

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

2-(Piperidin-4-yl)acetonitrile
202002-66-2 [RN]
4-piperidineacetonitrile [ACD/Index Name]
4-Piperidinylacetonitril [German] [ACD/IUPAC Name]
4-Pipéridinylacétonitrile [French] [ACD/IUPAC Name]
Piperidin-4-ylacetonitrile
(Piperidin-4-yl)acetonitrile
[202002-66-2] [RN]
153566-98-4 [RN]
2-(4-piperidyl)acetonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 247.5±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.5±3.0 kJ/mol
    Flash Point: 103.5±19.8 °C
    Index of Refraction: 1.447
    Molar Refractivity: 35.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.03
    ACD/LogD (pH 5.5): -2.82
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.34
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 36 Å2
    Polarizability: 14.1±0.5 10-24cm3
    Surface Tension: 35.4±3.0 dyne/cm
    Molar Volume: 133.4±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) =  0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0239  (Modified Grain method)
    Subcooled liquid VP: 0.0353 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):  1.559e+005
       log Kow used: 0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8789e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.45E-009  atm-m3/mole
   Group Method:   6.43E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.505E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (KowWin est)
  Log Kaw used:  -6.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1493
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8668  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6466  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5884
   Biowin6 (MITI Non-Linear Model):   0.5340
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5988
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.71 Pa (0.0353 mm Hg)
  Log Koa (Koawin est  ): 7.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.37E-007 
       Octanol/air (Koa) model:  2.71E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.3E-005 
       Mackay model           :  5.1E-005 
       Octanol/air (Koa) model:  0.000217 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.7646 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.462 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.7E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  102.2
      Log Koc:  2.009 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.63 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.015E+006  hours   (4.228E+004 days)
    Half-Life from Model Lake : 1.107E+007  hours   (4.612E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0142          2.93         1000       
   Water     37.2            360          1000       
   Soil      62.7            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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