ChemSpider 2D Image | MFCD00044491 | C12H14N2

MFCD00044491

  • Molecular FormulaC12H14N2
  • Average mass186.253 Da
  • Monoisotopic mass186.115692 Da
  • ChemSpider ID157593

More details:

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

4-Phenyl-4-piperidincarbonitril [German] [ACD/IUPAC Name]
4-Phenyl-4-piperidinecarbonitrile [ACD/IUPAC Name]
4-Phényl-4-pipéridinecarbonitrile [French] [ACD/IUPAC Name]
4-phenylpiperidine-4-carbonitrile
4-Piperidinecarbonitrile, 4-phenyl- [ACD/Index Name]
MFCD00044491
[40481-13-8] [RN]
257-124-5 [EINECS]
40481-13-8 [RN]
4-Cyano-4-phenylpiperidine
More...

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

AIDS125151 [DBID]
AIDS-125151 [DBID]
MFCD00012775 [DBID]
NSC57804 [DBID]
NSC63943 [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: 344.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.9±3.0 kJ/mol
Flash Point: 162.2±27.9 °C
Index of Refraction: 1.566
Molar Refractivity: 56.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.48
ACD/LogD (pH 5.5): -1.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.77
Polar Surface Area: 36 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 46.3±5.0 dyne/cm
Molar Volume: 171.9±5.0 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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.01E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000362 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):  8128
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21949 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.75E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.812E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -7.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0639
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5395  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4085  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4506
   Biowin6 (MITI Non-Linear Model):   0.2776
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0599
 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):  0.0483 Pa (0.000362 mm Hg)
  Log Koa (Koawin est  ): 9.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.22E-005 
       Octanol/air (Koa) model:  0.000675 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00224 
       Mackay model           :  0.00495 
       Octanol/air (Koa) model:  0.0512 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.4899 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.403 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00359 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2029
      Log Koc:  3.307 

 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 = 0.691 (BCF = 4.913)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.39E+006  hours   (5.79E+004 days)
    Half-Life from Model Lake : 1.516E+007  hours   (6.317E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       0.00573         2.81         1000       
   Water     26.9            900          1000       
   Soil      73              1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.29e+003 hr

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