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ChemSpider 2D Image | [4-(2-Methyl-2-propanyl)phenyl](4-phenyl-1-piperazinyl)methanone | C21H26N2O

[4-(2-Methyl-2-propanyl)phenyl](4-phenyl-1-piperazinyl)methanone

  • Molecular FormulaC21H26N2O
  • Average mass322.444 Da
  • Monoisotopic mass322.204498 Da
  • ChemSpider ID595959

More details:






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

[4-(2-Methyl-2-propanyl)phenyl](4-phenyl-1-piperazinyl)methanon [German] [ACD/IUPAC Name]
[4-(2-Methyl-2-propanyl)phenyl](4-phenyl-1-piperazinyl)methanone [ACD/IUPAC Name]
[4-(2-Méthyl-2-propanyl)phényl](4-phényl-1-pipérazinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, [4-(1,1-dimethylethyl)phenyl](4-phenyl-1-piperazinyl)- [ACD/Index Name]
(4-tert-butylphenyl)(4-phenylpiperazin-1-yl)methanone
(4-tert-butylphenyl)-(4-phenylpiperazin-1-yl)methanone
[4-(tert-butyl)phenyl](4-phenylpiperazino)methanone
1-(4-tert-butylbenzoyl)-4-phenylpiperazine
330216-79-0 [RN]
4-(tert-butyl)phenyl 4-phenylpiperazinyl ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0829/0038863 [DBID]
ZINC00050531 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 483.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 203.6±21.1 °C
Index of Refraction: 1.576
Molar Refractivity: 98.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 804.04
ACD/KOC (pH 5.5): 4174.23
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 808.07
ACD/KOC (pH 7.4): 4195.14
Polar Surface Area: 24 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 296.5±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-008  (Modified Grain method)
    Subcooled liquid VP: 8.58E-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):  1.73
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9559 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.224E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -9.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5431
   Biowin2 (Non-Linear Model)     :   0.2639
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9875  (months      )
   Biowin4 (Primary Survey Model) :   3.1514  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0164
   Biowin6 (MITI Non-Linear Model):   0.0140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5003
 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):  0.000114 Pa (8.58E-007 mm Hg)
  Log Koa (Koawin est  ): 13.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0262 
       Octanol/air (Koa) model:  7.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.486 
       Mackay model           :  0.677 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.7610 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.652 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.582 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.726E+004
      Log Koc:  4.237 

 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 = 2.653 (BCF = 449.9)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.592E+007  hours   (2.33E+006 days)
    Half-Life from Model Lake : 6.101E+008  hours   (2.542E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       0.00019         1.3          1000       
   Water     8               1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  5.56            1.3e+004     0          
     Persistence Time: 3.02e+003 hr




                    

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