ChemSpider 2D Image | 7-({4-[(4-Chlorophenyl)(phenyl)methyl]-1-piperazinyl}methyl)-4-isopropyl-2-methoxy-2,4,6-cycloheptatrien-1-one | C29H33ClN2O2

7-({4-[(4-Chlorophenyl)(phenyl)methyl]-1-piperazinyl}methyl)-4-isopropyl-2-methoxy-2,4,6-cycloheptatrien-1-one

  • Molecular FormulaC29H33ClN2O2
  • Average mass477.038 Da
  • Monoisotopic mass476.223053 Da
  • ChemSpider ID171049

More details:






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

2,4,6-Cycloheptatrien-1-one, 7-[[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]methyl]-2-methoxy-4-(1-methylethyl)- [ACD/Index Name]
7-({4-[(4-Chlorophenyl)(phenyl)methyl]-1-piperazinyl}methyl)-4-isopropyl-2-methoxy-2,4,6-cycloheptatrien-1-one [ACD/IUPAC Name]
7-({4-[(4-Chlorophényl)(phényl)méthyl]-1-pipérazinyl}méthyl)-4-isopropyl-2-méthoxy-2,4,6-cycloheptatrién-1-one [French] [ACD/IUPAC Name]
7-({4-[(4-Chlorphenyl)(phenyl)methyl]-1-piperazinyl}methyl)-4-isopropyl-2-methoxy-2,4,6-cycloheptatrien-1-on [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 607.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 321.2±31.5 °C
Index of Refraction: 1.622
Molar Refractivity: 139.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 1937.58
ACD/KOC (pH 5.5): 5381.50
ACD/LogD (pH 7.4): 5.37
ACD/BCF (pH 7.4): 7053.17
ACD/KOC (pH 7.4): 19589.75
Polar Surface Area: 33 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 51.7±5.0 dyne/cm
Molar Volume: 396.3±5.0 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) =  5.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-012  (Modified Grain method)
    Subcooled liquid VP: 6.26E-010 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):  0.1069
       log Kow used: 5.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1018 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.621E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.83  (KowWin est)
  Log Kaw used:  -12.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.983
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2849
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4196  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3911  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5897
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.0518
 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):  8.35E-008 Pa (6.26E-010 mm Hg)
  Log Koa (Koawin est  ): 17.983
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35.9 
       Octanol/air (Koa) model:  2.36E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 321.8036 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.931 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    35.097500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     47.019 Min
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.308E+006
      Log Koc:  6.116 

 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 = 3.791 (BCF = 6176)
       log Kow used: 5.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.435E+010  hours   (3.098E+009 days)
    Half-Life from Model Lake : 8.111E+011  hours   (3.379E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              91.27  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.51  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       4.27e-005       0.395        1000       
   Water     1.43            4.32e+003    1000       
   Soil      63.3            8.64e+003    1000       
   Sediment  35.2            3.89e+004    0          
     Persistence Time: 1.23e+004 hr




                    

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