ChemSpider 2D Image | phenyl piperazine | C10H14N2

phenyl piperazine

  • Molecular FormulaC10H14N2
  • Average mass162.232 Da
  • Monoisotopic mass162.115692 Da
  • ChemSpider ID6829

More details:



Featured data source



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

1-Phenylpiperazin [German] [ACD/IUPAC Name]
1-PHENYLPIPERAZINE [ACD/IUPAC Name]
1-Phénylpipérazine [French] [ACD/IUPAC Name]
phenyl piperazine
Piperazine, 1-phenyl- [ACD/Index Name]
[92-54-6]
1- Phenylpiperazine
123317-04-4 [RN]
1-Fenylpiperazin [Czech]
1-Fenylpiperazin
More...

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

NPP [DBID]
75475_FLUKA [DBID]
AE-641/30105013 [DBID]
AI3-26332 [DBID]
BRN 0132157 [DBID]
CCRIS 4334 [DBID]
MFCD00005957 [DBID]
NSC150847 [DBID]
NSC38914 [DBID]
P30004_ALDRICH [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 287.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.6±3.0 kJ/mol
Flash Point: 138.3±11.4 °C
Index of Refraction: 1.544
Molar Refractivity: 49.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.11
ACD/LogD (pH 5.5): -1.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.72
Polar Surface Area: 15 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 157.7±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) =  1.54
    Log Kow (Exper. database match) =  1.10
       Exper. Ref:  Caccia,S et al. (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  273.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-005  (Modified Grain method)
    MP  (exp database):  247-250 deg C
    BP  (exp database):  286.5 deg C
    VP  (exp database):  5.45E-03 mm Hg at 25 deg C
    Subcooled liquid VP: 0.855 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.828e+004
       log Kow used: 1.10 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1249e+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 :   1.13E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.227E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (exp database)
  Log Kaw used:  -6.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7470
   Biowin2 (Non-Linear Model)     :   0.8008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6323  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3738  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2979
   Biowin6 (MITI Non-Linear Model):   0.1499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8005
 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):  114 Pa (0.855 mm Hg)
  Log Koa (Koawin est  ): 7.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63E-008 
       Octanol/air (Koa) model:  6.68E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.51E-007 
       Mackay model           :  2.11E-006 
       Octanol/air (Koa) model:  0.000534 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 252.2909 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.509 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.53E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  332.7
      Log Koc:  2.522 

 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 = 0.147 (BCF = 1.403)
       log Kow used: 1.10 (expkow database)

 Volatilization from Water:
    Henry LC:  1.13E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   6.6E+004  hours   (2750 days)
    Half-Life from Model Lake : 7.201E+005  hours   (3E+004 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       0.0511          1.02         1000       
   Water     44.6            900          1000       
   Soil      55.3            1.8e+003     1000       
   Sediment  0.0963          8.1e+003     0          
     Persistence Time: 738 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form