ChemSpider 2D Image | 1-(3-Cyclohexen-1-ylmethyl)-4-(2,5-dimethylphenyl)piperazine | C19H28N2

1-(3-Cyclohexen-1-ylmethyl)-4-(2,5-dimethylphenyl)piperazine

  • Molecular FormulaC19H28N2
  • Average mass284.439 Da
  • Monoisotopic mass284.225250 Da
  • ChemSpider ID2122691

More details:

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

1-(3-Cyclohexen-1-ylmethyl)-4-(2,5-dimethylphenyl)piperazin [German] [ACD/IUPAC Name]
1-(3-Cyclohexen-1-ylmethyl)-4-(2,5-dimethylphenyl)piperazine [ACD/IUPAC Name]
1-(3-Cyclohexén-1-ylméthyl)-4-(2,5-diméthylphényl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-(3-cyclohexen-1-ylmethyl)-4-(2,5-dimethylphenyl)- [ACD/Index Name]
1-(CYCLOHEX-3-EN-1-YLMETHYL)-4-(2,5-DIMETHYLPHENYL)PIPERAZINE

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

MLS000532941 [DBID]
SMR000140379 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 417.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 186.6±16.5 °C
Index of Refraction: 1.556
Molar Refractivity: 89.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 36.01
ACD/KOC (pH 5.5): 152.71
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 1028.80
ACD/KOC (pH 7.4): 4363.09
Polar Surface Area: 6 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 278.7±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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-006  (Modified Grain method)
    Subcooled liquid VP: 2.58E-005 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):  3.796
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.462 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.43E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.647E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -5.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3109
   Biowin2 (Non-Linear Model)     :   0.0131
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9113  (months      )
   Biowin4 (Primary Survey Model) :   2.7243  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0161
   Biowin6 (MITI Non-Linear Model):   0.0124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2652
 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):  0.00344 Pa (2.58E-005 mm Hg)
  Log Koa (Koawin est  ): 10.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000872 
       Octanol/air (Koa) model:  0.0234 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0305 
       Mackay model           :  0.0652 
       Octanol/air (Koa) model:  0.652 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 383.4129 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.086 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0479 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.568E+004
      Log Koc:  4.660 

 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 = 3.455 (BCF = 2849)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.536E+004  hours   (639.9 days)
    Half-Life from Model Lake : 1.677E+005  hours   (6987 days)

 Removal In Wastewater Treatment:
    Total removal:              86.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.15  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       0.0076          0.45         1000       
   Water     6.06            1.44e+003    1000       
   Soil      51.2            2.88e+003    1000       
   Sediment  42.7            1.3e+004     0          
     Persistence Time: 2.76e+003 hr

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