ChemSpider 2D Image | 1-[(6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl]-4-(2,3-dimethylphenyl)piperazine | C22H32N2

1-[(6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl]-4-(2,3-dimethylphenyl)piperazine

  • Molecular FormulaC22H32N2
  • Average mass324.503 Da
  • Monoisotopic mass324.256561 Da
  • ChemSpider ID2122678

More details:

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

1-[(6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl]-4-(2,3-dimethylphenyl)piperazin [German] [ACD/IUPAC Name]
1-[(6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl]-4-(2,3-dimethylphenyl)piperazine [ACD/IUPAC Name]
1-[(6,6-Diméthylbicyclo[3.1.1]hept-2-én-2-yl)méthyl]-4-(2,3-diméthylphényl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl]-4-(2,3-dimethylphenyl)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 443.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 198.4±16.5 °C
Index of Refraction: 1.561
Molar Refractivity: 101.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.13
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 308.17
ACD/KOC (pH 5.5): 801.22
ACD/LogD (pH 7.4): 5.38
ACD/BCF (pH 7.4): 6663.42
ACD/KOC (pH 7.4): 17324.16
Polar Surface Area: 6 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 313.9±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) =  6.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-007  (Modified Grain method)
    Subcooled liquid VP: 6.7E-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):  0.3841
       log Kow used: 6.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5904 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.83E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.690E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.29  (KowWin est)
  Log Kaw used:  -5.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1079
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6106  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5130  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0481
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5255
 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):  0.000893 Pa (6.7E-006 mm Hg)
  Log Koa (Koawin est  ): 11.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00336 
       Octanol/air (Koa) model:  0.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.108 
       Mackay model           :  0.212 
       Octanol/air (Koa) model:  0.923 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 408.3060 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.861 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): 0.16 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.095E+005
      Log Koc:  5.321 

 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 = 4.140 (BCF = 1.381e+004)
       log Kow used: 6.29 (estimated)

 Volatilization from Water:
    Henry LC:  7.83E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.347E+004  hours   (561.3 days)
    Half-Life from Model Lake : 1.471E+005  hours   (6130 days)

 Removal In Wastewater Treatment:
    Total removal:              93.06  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.29  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       0.00156         0.317        1000       
   Water     1.22            4.32e+003    1000       
   Soil      43.9            8.64e+003    1000       
   Sediment  54.9            3.89e+004    0          
     Persistence Time: 9.58e+003 hr

Click to predict properties on the Chemicalize site


Advertisement