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Search term: MF = 'C_{24}H_{42}N_{6}O_{2}'
ChemSpider 2D Image | N,N'-[Tricyclo[3.3.1.1~3,7~]decane-1,3-diylbis(methylene)]bis(4-methyl-1-piperazinecarboxamide) | C24H42N6O2

N,N'-[Tricyclo[3.3.1.13,7]decane-1,3-diylbis(methylene)]bis(4-methyl-1-piperazinecarboxamide)

  • Molecular FormulaC24H42N6O2
  • Average mass446.629 Da
  • Monoisotopic mass446.336914 Da
  • ChemSpider ID2219868

More details:

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

1-Piperazinecarboxamide, N,N'-[tricyclo[3.3.1.13,7]decane-1,3-diylbis(methylene)]bis[4-methyl- [ACD/Index Name]
N,N'-(Tricyclo[3.3.1.13,7]decan-1,3-diyldimethylen)bis(4-methyl-1-piperazincarboxamid) [German] [ACD/IUPAC Name]
N,N'-(Tricyclo[3.3.1.13,7]décane-1,3-diyldiméthylène)bis(4-méthyl-1-pipérazinecarboxamide) [French] [ACD/IUPAC Name]
N,N'-[Tricyclo[3.3.1.13,7]decane-1,3-diylbis(methylene)]bis(4-methyl-1-piperazinecarboxamide) [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 671.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.7±3.0 kJ/mol
Flash Point: 359.9±31.5 °C
Index of Refraction: 1.571
Molar Refractivity: 124.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.98
ACD/LogD (pH 5.5): -1.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 6.69
ACD/KOC (pH 7.4): 95.45
Polar Surface Area: 71 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 378.3±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-013  (Modified Grain method)
    Subcooled liquid VP: 5.6E-011 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):  78.15
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18353 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.090E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -24.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.590
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2435
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2783  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3205  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2503
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6905
 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):  7.47E-009 Pa (5.6E-011 mm Hg)
  Log Koa (Koawin est  ): 25.590
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  402 
       Octanol/air (Koa) model:  9.55E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.2251 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.570 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.775E+005
      Log Koc:  5.443 

 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 = 0.473 (BCF = 2.975)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.949E+022  hours   (2.479E+021 days)
    Half-Life from Model Lake :  6.49E+023  hours   (2.704E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       3.86e-015       1.14         1000       
   Water     36.8            4.32e+003    1000       
   Soil      63.1            8.64e+003    1000       
   Sediment  0.0974          3.89e+004    0          
     Persistence Time: 2.09e+003 hr

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