ChemSpider 2D Image | NBUMP | C26H39N3O2

NBUMP

  • Molecular FormulaC26H39N3O2
  • Average mass425.607 Da
  • Monoisotopic mass425.304230 Da
  • ChemSpider ID58183

More details:

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

N-{4-[4-(2-Methoxyphenyl)-1-piperazinyl]butyl}-1-adamantancarboxamid [German] [ACD/IUPAC Name]
N-{4-[4-(2-Methoxyphenyl)-1-piperazinyl]butyl}-1-adamantanecarboxamide [ACD/IUPAC Name]
N-{4-[4-(2-Méthoxyphényl)-1-pipérazinyl]butyl}-1-adamantanecarboxamide [French] [ACD/IUPAC Name]
N-{4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl}adamantane-1-carboxamide
N-{4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl}tricyclo[3.3.1.13,7]decane-1-carboxamide
NBUMP [Wiki]
Tricyclo[3.3.1.13,7]decane-1-carboxamide, N-[4-[4-(2-methoxyphenyl)-1-piperazinyl]butyl]- [ACD/Index Name]
134390-73-1 [RN]
4-(4-(1-adamantanecarboxamido)butyl)-1-(2-methoxyphenyl)piperazine
Adamantane-1-carboxylic acid {4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-butyl}-amide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 618.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.7±3.0 kJ/mol
Flash Point: 328.0±31.5 °C
Index of Refraction: 1.570
Molar Refractivity: 123.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 6.41
ACD/KOC (pH 5.5): 34.08
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 273.24
ACD/KOC (pH 7.4): 1453.32
Polar Surface Area: 45 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 376.6±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-012  (Modified Grain method)
    Subcooled liquid VP: 8.04E-010 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):  0.1536
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9907 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.364E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -13.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2925
   Biowin2 (Non-Linear Model)     :   0.0139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4246  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7868  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1313
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4768
 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):  1.07E-007 Pa (8.04E-010 mm Hg)
  Log Koa (Koawin est  ): 18.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28 
       Octanol/air (Koa) model:  3.37E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 288.5676 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.687 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.033E+005
      Log Koc:  5.702 

 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 = 3.033 (BCF = 1078)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.586E+011  hours   (3.994E+010 days)
    Half-Life from Model Lake : 1.046E+013  hours   (4.357E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       3.34e-006       0.89         1000       
   Water     3.14            4.32e+003    1000       
   Soil      86              8.64e+003    1000       
   Sediment  10.9            3.89e+004    0          
     Persistence Time: 9.13e+003 hr

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