ChemSpider 2D Image | (2-Chloro-4,5-difluorophenyl){4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methanone | C20H19ClF2N2O

(2-Chloro-4,5-difluorophenyl){4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methanone

  • Molecular FormulaC20H19ClF2N2O
  • Average mass376.828 Da
  • Monoisotopic mass376.115387 Da
  • ChemSpider ID859802

  • Double-bond stereo - Double-bond stereo

More details:

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

(2-Chlor-4,5-difluorphenyl){4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methanon [German] [ACD/IUPAC Name]
(2-Chloro-4,5-difluorophenyl){4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methanone [ACD/IUPAC Name]
(2-Chloro-4,5-difluorophényl){4-[(2E)-3-phényl-2-propén-1-yl]-1-pipérazinyl}méthanone [French] [ACD/IUPAC Name]
(2-chloro-4,5-difluorophenyl){4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methanone
Methanone, (2-chloro-4,5-difluorophenyl)[4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl]- [ACD/Index Name]
(2-chloro-4,5-difluorophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
1-(2-chloro-4,5-difluorobenzoyl)-4-(3-phenyl-2-propen-1-yl)piperazine
1-(2-chloro-4,5-difluorobenzoyl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
1-(2-chloro-4,5-difluorobenzoyl)-4-cinnamylpiperazine
1049982-76-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-080/42479767 [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: 523.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.7±3.0 kJ/mol
    Flash Point: 270.1±30.1 °C
    Index of Refraction: 1.602
    Molar Refractivity: 100.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.57
    ACD/LogD (pH 5.5): 3.21
    ACD/BCF (pH 5.5): 93.37
    ACD/KOC (pH 5.5): 465.48
    ACD/LogD (pH 7.4): 4.16
    ACD/BCF (pH 7.4): 836.61
    ACD/KOC (pH 7.4): 4170.94
    Polar Surface Area: 24 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 47.1±3.0 dyne/cm
    Molar Volume: 292.4±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.68E-009  (Modified Grain method)
    Subcooled liquid VP: 3.26E-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):  2.265
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.089 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.243E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -11.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.954
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1013
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0589  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0880  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1280
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2599
 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):  4.35E-005 Pa (3.26E-007 mm Hg)
  Log Koa (Koawin est  ): 14.954
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.069 
       Octanol/air (Koa) model:  221 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.714 
       Mackay model           :  0.847 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.2364 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 186.8364 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.716 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.687 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.78 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.958E+005
      Log Koc:  5.471 

 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 = 2.252 (BCF = 178.6)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.177E+009  hours   (2.574E+008 days)
    Half-Life from Model Lake : 6.738E+010  hours   (2.808E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       1.41e-006       1.06         1000       
   Water     4.24            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.15            3.89e+004    0          
     Persistence Time: 7.96e+003 hr

    Click to predict properties on the Chemicalize site


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