ChemSpider 2D Image | 4-(4-Chlorophenyl)-1-piperazinecarboximidamide | C11H15ClN4

4-(4-Chlorophenyl)-1-piperazinecarboximidamide

  • Molecular FormulaC11H15ClN4
  • Average mass238.717 Da
  • Monoisotopic mass238.098526 Da
  • ChemSpider ID177630

More details:

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

1-Piperazinecarboximidamide, 4-(4-chlorophenyl)- [ACD/Index Name]
4-(4-Chlorophenyl)-1-piperazinecarboximidamide [ACD/IUPAC Name]
4-(4-Chlorophényl)-1-pipérazinecarboximidamide [French] [ACD/IUPAC Name]
4-(4-Chlorophenyl)piperazine-1-carboximidamide
4-(4-Chlorphenyl)-1-piperazincarboximidamid [German] [ACD/IUPAC Name]
17238-60-7 [RN]
1-Piperazinecarboximidamide, 4-(4-chlorophenyl)-, sulfate (1:1) [ACD/Index Name]
4-(4-Chloro-phenyl)-piperazine-1-carboxamidine
4-(4-Chlorophenyl)piperazine-1-carboximidamide sulfate
4-(4-chlorophenyl)piperazinecarboxamidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

613 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 393.5±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 191.8±30.7 °C
Index of Refraction: 1.648
Molar Refractivity: 64.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.18
ACD/LogD (pH 5.5): -1.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 56 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 54.3±7.0 dyne/cm
Molar Volume: 177.1±7.0 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) =  1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-006  (Modified Grain method)
    Subcooled liquid VP: 5.96E-005 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):  1709
       log Kow used: 1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5138e+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 :   5.69E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.039E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (KowWin est)
  Log Kaw used:  -11.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2462
   Biowin2 (Non-Linear Model)     :   0.0098
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2102  (months      )
   Biowin4 (Primary Survey Model) :   3.0500  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0351
   Biowin6 (MITI Non-Linear Model):   0.0180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5028
 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):  0.00795 Pa (5.96E-005 mm Hg)
  Log Koa (Koawin est  ): 13.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000378 
       Octanol/air (Koa) model:  2.71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0135 
       Mackay model           :  0.0293 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.5259 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.744 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0214 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1502
      Log Koc:  3.177 

 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 = 0.385 (BCF = 2.427)
       log Kow used: 1.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.69E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.59E+010  hours   (6.624E+008 days)
    Half-Life from Model Lake : 1.734E+011  hours   (7.226E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       5.47e-007       1.49         1000       
   Water     36.5            1.44e+003    1000       
   Soil      63.4            2.88e+003    1000       
   Sediment  0.0895          1.3e+004     0          
     Persistence Time: 1.44e+003 hr

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