ChemSpider 2D Image | 4-(Adamantan-1-ylcarbonyl)-1-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium | C23H31N2O3

4-(Adamantan-1-ylcarbonyl)-1-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium

  • Molecular FormulaC23H31N2O3
  • Average mass383.503 Da
  • Monoisotopic mass383.232910 Da
  • ChemSpider ID5462829

  • Charge - Charge

More details:

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

4-(Adamantan-1-ylcarbonyl)-1-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium [ACD/IUPAC Name]
4-(Adamantan-1-ylcarbonyl)-1-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium [German] [ACD/IUPAC Name]
4-(Adamantan-1-ylcarbonyl)-1-(1,3-benzodioxol-5-ylméthyl)pipérazin-1-ium [French] [ACD/IUPAC Name]
Piperazinium, 1-(1,3-benzodioxol-5-ylmethyl)-4-(tricyclo[3.3.1.13,7]dec-1-ylcarbonyl)- [ACD/Index Name]

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

ZINC04163663 [DBID]

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

Density:
Boiling Point: 536.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 278.1±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 94.40
ACD/KOC (pH 5.5): 662.26
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 273.35
ACD/KOC (pH 7.4): 1917.70
Polar Surface Area: 43 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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.32E-010  (Modified Grain method)
    Subcooled liquid VP: 5.39E-008 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):  26
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  623.39 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.223E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -10.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3083
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8154  (months      )
   Biowin4 (Primary Survey Model) :   3.0404  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0088
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0518
 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):  7.19E-006 Pa (5.39E-008 mm Hg)
  Log Koa (Koawin est  ): 13.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.417 
       Octanol/air (Koa) model:  8.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.938 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 422.7607 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.216 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5155
      Log Koc:  3.712 

 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 = 1.265 (BCF = 18.39)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.421E+009  hours   (1.842E+008 days)
    Half-Life from Model Lake : 4.823E+010  hours   (2.01E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       3.44e-005       0.501        1000       
   Water     14.1            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  0.133           1.3e+004     0          
     Persistence Time: 2.4e+003 hr

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