ChemSpider 2D Image | 783828 | C11H13N3

783828

  • Molecular FormulaC11H13N3
  • Average mass187.241 Da
  • Monoisotopic mass187.110947 Da
  • ChemSpider ID2015757

More details:






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

1-(4-cyanophenyl)piperazine
4-(1-Piperazinyl)benzonitril [German] [ACD/IUPAC Name]
4-(1-Piperazinyl)benzonitrile [ACD/IUPAC Name]
4-(1-Pipérazinyl)benzonitrile [French] [ACD/IUPAC Name]
4-(piperazin-1-yl)benzonitrile
4-Piperazin-1-yl-benzonitrile
4-piperazinobenzonitrile
68104-63-2 [RN]
783828
Benzonitrile, 4-(1-piperazinyl)- [ACD/Index Name]
More...

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

MFCD01320890 [DBID]
95516_FLUKA [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-00508]
    • Safety:

      20/21/22 Novochemy [NC-00508]
      20/21/36/37/39 Novochemy [NC-00508]
      GHS07; GHS09 Novochemy [NC-00508]
      H332; H403 Novochemy [NC-00508]
      Harmful/Irritant/Air Sensitive/Store under Argon SynQuest 3H37-1-1T
      Harmful/Irritant/Store under Argon SynQuest 3H37-1-1T, 57474
      IRRITANT Matrix Scientific 044552
      P332+P313; P305+P351+P338 Novochemy [NC-00508]
      R20/21/22,R36/37/38 SynQuest 3H37-1-1T, 57474
      R52/53 Novochemy [NC-00508]
      S13,S22,S24/25,S26,S36/37/39,S45 SynQuest 3H37-1-1T, 57474
      Warning Novochemy [NC-00508]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 381.6±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 184.6±23.7 °C
Index of Refraction: 1.602
Molar Refractivity: 55.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.99
ACD/LogD (pH 5.5): -1.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.28
Polar Surface Area: 39 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 53.8±5.0 dyne/cm
Molar Volume: 161.2±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) =  1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000361 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):  3.284e+004
       log Kow used: 1.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72453 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.226E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (KowWin est)
  Log Kaw used:  -8.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9140
   Biowin2 (Non-Linear Model)     :   0.9798
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4726  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2677  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2870
   Biowin6 (MITI Non-Linear Model):   0.0876
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9233
 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):  0.0481 Pa (0.000361 mm Hg)
  Log Koa (Koawin est  ): 9.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.23E-005 
       Octanol/air (Koa) model:  0.000678 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00225 
       Mackay model           :  0.00496 
       Octanol/air (Koa) model:  0.0514 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.6135 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.975 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0036 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  197.4
      Log Koc:  2.295 

 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 = 0.140 (BCF = 1.381)
       log Kow used: 1.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.35E+006  hours   (3.063E+005 days)
    Half-Life from Model Lake : 8.018E+007  hours   (3.341E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00138         1.95         1000       
   Water     39.6            900          1000       
   Soil      60.3            1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

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