Found 1 result

Search term: UPHCXCPRLIRJBL-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 1-[4-(2-Amino-4-chlorophenyl)-1-piperazinyl]-1-butanone | C14H20ClN3O

1-[4-(2-Amino-4-chlorophenyl)-1-piperazinyl]-1-butanone

  • Molecular FormulaC14H20ClN3O
  • Average mass281.781 Da
  • Monoisotopic mass281.129486 Da
  • ChemSpider ID12939642

More details:

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

1-[4-(2-Amino-4-chlorophenyl)-1-piperazinyl]-1-butanone [ACD/IUPAC Name]
1-[4-(2-Amino-4-chlorophényl)-1-pipérazinyl]-1-butanone [French] [ACD/IUPAC Name]
1-[4-(2-Amino-4-chlorphenyl)-1-piperazinyl]-1-butanon [German] [ACD/IUPAC Name]
1-Butanone, 1-[4-(2-amino-4-chlorophenyl)-1-piperazinyl]- [ACD/Index Name]
[2-(4-butyrylpiperazin-1-yl)-5-chlorophenyl]amine
1-[4-(2-Amino-4-chloro-phenyl)-piperazin-1-yl]-butan-1-one
1-[4-(2-AMINO-4-CHLOROPHENYL)PIPERAZIN-1-YL]BUTAN-1-ONE
2-(4-butyryl-1-piperazinyl)-5-chloroaniline
2-(4-butyrylpiperazin-1-yl)-5-chloroaniline
piperazine, 1-(2-amino-4-chlorophenyl)-4-(1-oxobutyl)-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 489.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 249.8±28.7 °C
Index of Refraction: 1.586
Molar Refractivity: 77.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 29.96
ACD/KOC (pH 5.5): 364.79
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 40.08
ACD/KOC (pH 7.4): 488.08
Polar Surface Area: 50 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 231.3±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.42E-008  (Modified Grain method)
    Subcooled liquid VP: 3.14E-006 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):  343.9
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2192 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.016E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -12.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2021
   Biowin2 (Non-Linear Model)     :   0.0116
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9259  (months      )
   Biowin4 (Primary Survey Model) :   3.0849  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0331
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2807
 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):  0.000419 Pa (3.14E-006 mm Hg)
  Log Koa (Koawin est  ): 14.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00717 
       Octanol/air (Koa) model:  31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.206 
       Mackay model           :  0.364 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.5222 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.735 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.285 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2422
      Log Koc:  3.384 

 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 = 0.795 (BCF = 6.237)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.816E+010  hours   (2.423E+009 days)
    Half-Life from Model Lake : 6.344E+011  hours   (2.643E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       1.67e-007       1.47         1000       
   Water     24.5            1.44e+003    1000       
   Soil      75.4            2.88e+003    1000       
   Sediment  0.0902          1.3e+004     0          
     Persistence Time: 1.84e+003 hr

Click to predict properties on the Chemicalize site


Advertisement