ChemSpider 2D Image | 1-{4-[4-(8-Methyl-7-nonen-1-yl)-1-piperazinyl]phenyl}ethanone | C22H34N2O

1-{4-[4-(8-Methyl-7-nonen-1-yl)-1-piperazinyl]phenyl}ethanone

  • Molecular FormulaC22H34N2O
  • Average mass342.518 Da
  • Monoisotopic mass342.267120 Da
  • ChemSpider ID2122118

More details:

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

1-{4-[4-(8-Methyl-7-nonen-1-yl)-1-piperazinyl]phenyl}ethanon [German] [ACD/IUPAC Name]
1-{4-[4-(8-Methyl-7-nonen-1-yl)-1-piperazinyl]phenyl}ethanone [ACD/IUPAC Name]
1-{4-[4-(8-Méthyl-7-nonén-1-yl)-1-pipérazinyl]phényl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[4-[4-(8-methyl-7-nonen-1-yl)-1-piperazinyl]phenyl]- [ACD/Index Name]
1-[4-[4-(8-METHYLNON-7-ENYL)PIPERAZIN-1-YL]PHENYL]ETHANONE
1-{4-[4-(8-METHYLNON-7-EN-1-YL)PIPERAZIN-1-YL]PHENYL}ETHAN-1-ONE
1-{4-[4-(8-METHYLNON-7-EN-1-YL)PIPERAZIN-1-YL]PHENYL}ETHANONE

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

Density: 1.0±0.1 g/cm3
Boiling Point: 482.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.7±3.0 kJ/mol
Flash Point: 188.9±21.1 °C
Index of Refraction: 1.524
Molar Refractivity: 106.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.86
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 76.03
ACD/KOC (pH 5.5): 209.76
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 3212.92
ACD/KOC (pH 7.4): 8863.96
Polar Surface Area: 24 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 347.3±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) =  5.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.84E-008  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  0.9545
       log Kow used: 5.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.997 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.02E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.285E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.70  (KowWin est)
  Log Kaw used:  -7.609  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1808
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9101  (months      )
   Biowin4 (Primary Survey Model) :   2.7553  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0569
   Biowin6 (MITI Non-Linear Model):   0.0160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7236
 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):  0.000195 Pa (1.46E-006 mm Hg)
  Log Koa (Koawin est  ): 13.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0154 
       Octanol/air (Koa) model:  5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.358 
       Mackay model           :  0.552 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 347.0932 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.187 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.455 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.452E+004
      Log Koc:  4.389 

 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 = 2.847 (BCF = 702.7)
       log Kow used: 5.70 (estimated)

 Volatilization from Water:
    Henry LC:  6.02E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.8E+006  hours   (7.5E+004 days)
    Half-Life from Model Lake : 1.964E+007  hours   (8.182E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              90.34  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.58  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       0.00188         0.343        1000       
   Water     3.66            1.44e+003    1000       
   Soil      51.2            2.88e+003    1000       
   Sediment  45.2            1.3e+004     0          
     Persistence Time: 4.02e+003 hr

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