ChemSpider 2D Image | 1-[(1R,2S,4S)-Bicyclo[2.2.1]hept-5-en-2-ylmethyl]-4-(4-ethylbenzyl)piperazinediium | C21H32N2

1-[(1R,2S,4S)-Bicyclo[2.2.1]hept-5-en-2-ylmethyl]-4-(4-ethylbenzyl)piperazinediium

  • Molecular FormulaC21H32N2
  • Average mass312.491 Da
  • Monoisotopic mass312.255463 Da
  • ChemSpider ID10071392

  • Charge - Charge

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-[(1R,2S,4S)-Bicyclo[2.2.1]hept-5-en-2-ylmethyl]-4-(4-ethylbenzyl)piperazindiium [German] [ACD/IUPAC Name]
1-[(1R,2S,4S)-Bicyclo[2.2.1]hept-5-en-2-ylmethyl]-4-(4-ethylbenzyl)piperazinediium [ACD/IUPAC Name]
1-[(1R,2S,4S)-Bicyclo[2.2.1]hept-5-én-2-ylméthyl]-4-(4-éthylbenzyl)pipérazinediium [French] [ACD/IUPAC Name]
Piperazinium, 1-[(1R,2S,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-4-[(4-ethylphenyl)methyl]- [ACD/Index Name]

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

ZINC04688829 [DBID]

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

Density:
Boiling Point: 422.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.7±3.0 kJ/mol
Flash Point: 188.2±12.4 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 2.97
ACD/KOC (pH 5.5): 20.03
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 130.53
ACD/KOC (pH 7.4): 880.64
Polar Surface Area: 9 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.48E-007  (Modified Grain method)
    Subcooled liquid VP: 8.61E-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):  8.557
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.338 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.139E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -7.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2439
   Biowin2 (Non-Linear Model)     :   0.0051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9286  (months      )
   Biowin4 (Primary Survey Model) :   2.7553  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2418
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6268
 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):  0.00115 Pa (8.61E-006 mm Hg)
  Log Koa (Koawin est  ): 11.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00261 
       Octanol/air (Koa) model:  0.243 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0862 
       Mackay model           :  0.173 
       Octanol/air (Koa) model:  0.951 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 263.7084 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.203 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): 0.13 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.675E+005
      Log Koc:  5.885 

 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 = 3.000 (BCF = 999.5)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.613E+005  hours   (2.756E+004 days)
    Half-Life from Model Lake : 7.215E+006  hours   (3.006E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       0.00469         0.57         1000       
   Water     8.06            1.44e+003    1000       
   Soil      76.2            2.88e+003    1000       
   Sediment  15.8            1.3e+004     0          
     Persistence Time: 2.69e+003 hr

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