ChemSpider 2D Image | 1-(3-chlorophenyl)-4-[(2-phenylcyclopropyl)carbonyl]piperazine | C20H21ClN2O

1-(3-chlorophenyl)-4-[(2-phenylcyclopropyl)carbonyl]piperazine

  • Molecular FormulaC20H21ClN2O
  • Average mass340.846 Da
  • Monoisotopic mass340.134247 Da
  • ChemSpider ID2494276

More details:

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

[4-(3-Chlorophenyl)-1-piperazinyl](2-phenylcyclopropyl)methanone [ACD/IUPAC Name]
[4-(3-Chlorophényl)-1-pipérazinyl](2-phénylcyclopropyl)méthanone [French] [ACD/IUPAC Name]
[4-(3-Chlorphenyl)-1-piperazinyl](2-phenylcyclopropyl)methanon [German] [ACD/IUPAC Name]
1-(3-chlorophenyl)-4-[(2-phenylcyclopropyl)carbonyl]piperazine
Methanone, [4-(3-chlorophenyl)-1-piperazinyl](2-phenylcyclopropyl)- [ACD/Index Name]
[4-(3-chlorophenyl)piperazin-1-yl](2-phenylcyclopropyl)methanone
[4-(3-Chloro-phenyl)-piperazin-1-yl]-(2-phenyl-cyclopropyl)-methanone
[4-(3-CHLOROPHENYL)PIPERAZIN-1-YL]-(2-PHENYLCYCLOPROPYL)METHANONE
1-(3-CHLOROPHENYL)-4-(2-PHENYLCYCLOPROPANECARBONYL)PIPERAZINE
MFCD01834998

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

MLS000043377 [DBID]
SMR000020194 [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: 543.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 282.2±30.1 °C
Index of Refraction: 1.629
Molar Refractivity: 95.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 396.61
ACD/KOC (pH 5.5): 2520.33
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 396.80
ACD/KOC (pH 7.4): 2521.51
Polar Surface Area: 24 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 269.4±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.53E-009  (Modified Grain method)
    Subcooled liquid VP: 3.19E-007 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):  1.476
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.644 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.680E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -10.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5905
   Biowin2 (Non-Linear Model)     :   0.2685
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8775  (months      )
   Biowin4 (Primary Survey Model) :   3.0444  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0787
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4916
 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):  4.25E-005 Pa (3.19E-007 mm Hg)
  Log Koa (Koawin est  ): 14.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0705 
       Octanol/air (Koa) model:  71.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.718 
       Mackay model           :  0.849 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.8297 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.834 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.784 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.893E+004
      Log Koc:  4.770 

 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 = 2.616 (BCF = 413.3)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.321E+008  hours   (2.634E+007 days)
    Half-Life from Model Lake : 6.896E+009  hours   (2.873E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       3.53e-005       1.67         1000       
   Water     8.05            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  5.09            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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