ChemSpider 2D Image | 1-(Adamantan-1-ylmethyl)-4-(3-methylbutyl)piperazine | C20H36N2

1-(Adamantan-1-ylmethyl)-4-(3-methylbutyl)piperazine

  • Molecular FormulaC20H36N2
  • Average mass304.513 Da
  • Monoisotopic mass304.287842 Da
  • ChemSpider ID58129

More details:

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

1-(Adamantan-1-ylmethyl)-4-(3-methylbutyl)piperazin [German] [ACD/IUPAC Name]
1-(Adamantan-1-ylmethyl)-4-(3-methylbutyl)piperazine [ACD/IUPAC Name]
1-(Adamantan-1-ylméthyl)-4-(3-méthylbutyl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-(3-methylbutyl)-4-(tricyclo[3.3.1.13,7]dec-1-ylmethyl)- [ACD/Index Name]
1-(3-Methylbutyl)-4-(tricyclo(3.3.1.1(3,7))dec-1-ylmethyl)piperazine
1-(3-methylbutyl)-4-(tricyclo[3.3.1.13,7]dec-1-ylmethyl)piperazine
101975-86-4 [RN]
N'-(1-Adamantylmethyl)-N-isopentylpiperazine
Piperazine, 1-(3-methylbutyl)-4-(tricyclo(3.3.1.1(3,7))dec-1-ylmethyl)-
Piperazine, 4-(1-adamantylmethyl)-1-isopentyl-

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

Density: 1.0±0.1 g/cm3
Boiling Point: 373.2±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.0±3.0 kJ/mol
Flash Point: 161.1±6.8 °C
Index of Refraction: 1.528
Molar Refractivity: 93.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 1.99
ACD/KOC (pH 5.5): 10.06
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 96.32
ACD/KOC (pH 7.4): 487.05
Polar Surface Area: 6 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 303.9±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.9E-006  (Modified Grain method)
    Subcooled liquid VP: 7.4E-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):  5.482
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.591 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.80E-008  atm-m3/mole
   Group Method:   1.62E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.043E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -5.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.777
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0081
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8045  (months      )
   Biowin4 (Primary Survey Model) :   2.6789  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0371
   Biowin6 (MITI Non-Linear Model):   0.0129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9767
 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):  0.00987 Pa (7.4E-005 mm Hg)
  Log Koa (Koawin est  ): 10.777
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000304 
       Octanol/air (Koa) model:  0.0147 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0109 
       Mackay model           :  0.0237 
       Octanol/air (Koa) model:  0.54 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.5465 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.585 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0173 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.273E+005
      Log Koc:  5.515 

 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 = 3.206 (BCF = 1606)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.307E+005  hours   (2.628E+004 days)
    Half-Life from Model Lake :  6.88E+006  hours   (2.867E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       0.00496         1.17         1000       
   Water     6.41            1.44e+003    1000       
   Soil      70.8            2.88e+003    1000       
   Sediment  22.8            1.3e+004     0          
     Persistence Time: 3.21e+003 hr

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