ChemSpider 2D Image | para-Chlorophenylpiperazine | C10H13ClN2

para-Chlorophenylpiperazine

  • Molecular FormulaC10H13ClN2
  • Average mass196.677 Da
  • Monoisotopic mass196.076721 Da
  • ChemSpider ID87985

More details:

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

1-(4-Chlorophenyl)piperazine [ACD/IUPAC Name]
1-(4-Chlorophenyl)-piperazine
1-(4-Chlorophényl)pipérazine [French] [ACD/IUPAC Name]
1-(4-Chlorphenyl)piperazin [German] [ACD/IUPAC Name]
1-(para-Chlorophenyl)piperazine
38212-33-8 [RN]
para-Chlorophenylpiperazine
Piperazine, 1-(4-chlorophenyl)- [ACD/Index Name]
(4-chlorophenyl)piperazine
1-(4-chlorophenyl) piperazine
More...

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

MFCD00044823 [DBID]
73659_FLUKA [DBID]
CCRIS 4693 [DBID]
Maybridge4_000001 [DBID]
MFCD00012766 [DBID]
NCIOpen2_003642 [DBID]
NSC 126708 [DBID]
NSC126708 [DBID]
NSC71659 [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: 336.3±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.9±3.0 kJ/mol
Flash Point: 157.2±23.7 °C
Index of Refraction: 1.558
Molar Refractivity: 54.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): -0.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.83
Polar Surface Area: 15 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 169.7±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) =  2.19
    Log Kow (Exper. database match) =  2.01
       Exper. Ref:  Caccia,S et al. (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000479  (Modified Grain method)
    Subcooled liquid VP: 0.00213 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):  8900
       log Kow used: 2.01 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52368 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.39E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.393E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (exp database)
  Log Kaw used:  -6.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4201
   Biowin2 (Non-Linear Model)     :   0.0515
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3276  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1539  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1934
   Biowin6 (MITI Non-Linear Model):   0.0444
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3255
 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):  0.284 Pa (0.00213 mm Hg)
  Log Koa (Koawin est  ): 8.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E-005 
       Octanol/air (Koa) model:  7.33E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000381 
       Mackay model           :  0.000844 
       Octanol/air (Koa) model:  0.00583 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.5259 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.864 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000613 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  538.9
      Log Koc:  2.732 

 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 = 0.848 (BCF = 7.042)
       log Kow used: 2.01 (expkow database)

 Volatilization from Water:
    Henry LC:  8.39E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.787E+004  hours   (4078 days)
    Half-Life from Model Lake : 1.068E+006  hours   (4.449E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       0.0445          1.73         1000       
   Water     26.2            900          1000       
   Soil      73.6            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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