ChemSpider 2D Image | 1-Benzyl-4-[(6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl]piperazine | C21H30N2

1-Benzyl-4-[(6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl]piperazine

  • Molecular FormulaC21H30N2
  • Average mass310.476 Da
  • Monoisotopic mass310.240906 Da
  • ChemSpider ID2122138

More details:

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

1-Benzyl-4-[(6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl]piperazin [German] [ACD/IUPAC Name]
1-Benzyl-4-[(6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl]piperazine [ACD/IUPAC Name]
1-Benzyl-4-[(6,6-diméthylbicyclo[3.1.1]hept-2-én-2-yl)méthyl]pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl]-4-(phenylmethyl)- [ACD/Index Name]
1-benzyl-4-({6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl}methyl)piperazine
SQ-788

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

AIDS303648 [DBID]
AIDS-303648 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 404.3±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.6±3.0 kJ/mol
Flash Point: 178.4±13.2 °C
Index of Refraction: 1.568
Molar Refractivity: 96.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 19.30
ACD/KOC (pH 5.5): 82.21
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 767.88
ACD/KOC (pH 7.4): 3270.87
Polar Surface Area: 6 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 295.4±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.42E-007  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  9.214
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.291 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.847E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -7.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.814
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1334
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8133  (months      )
   Biowin4 (Primary Survey Model) :   2.6752  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1285
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7620
 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):  0.00171 Pa (1.28E-005 mm Hg)
  Log Koa (Koawin est  ): 11.814
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00176 
       Octanol/air (Koa) model:  0.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0597 
       Mackay model           :  0.123 
       Octanol/air (Koa) model:  0.928 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 287.5652 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.780 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): 0.0915 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.226E+005
      Log Koc:  5.794 

 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 = 2.971 (BCF = 935)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.668E+005  hours   (1.945E+004 days)
    Half-Life from Model Lake : 5.093E+006  hours   (2.122E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.00472         0.373        1000       
   Water     8.81            1.44e+003    1000       
   Soil      75              2.88e+003    1000       
   Sediment  16.1            1.3e+004     0          
     Persistence Time: 2.43e+003 hr

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