Found 79 results

Search term: MF = 'C_{15}H_{24}N_{6}O_{6}'
ChemSpider 2D Image | Cyclo(alanylalanylglycylglycylalanylglycyl) | C15H24N6O6

Cyclo(alanylalanylglycylglycylalanylglycyl)

  • Molecular FormulaC15H24N6O6
  • Average mass384.388 Da
  • Monoisotopic mass384.175720 Da
  • ChemSpider ID466596

More details:

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

Cyclo(alanylalanylglycylglycylalanylglycyl) [ACD/Index Name] [ACD/IUPAC Name]
Cyclo(alanylalanylglycylglycylalanylglycyl) [German] [ACD/IUPAC Name]
Cyclo(alanylalanylglycylglycylalanylglycyl) [French] [ACD/IUPAC Name]
3,6,12-Trimethyl-1,4,7,10,13,16-hexaaza-cyclooctadecane-2,5,8,11,14,17-hexaone
3,6,12-Trimethyl-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,8,11,14,17-hexone

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

Density: 1.1±0.1 g/cm3
Boiling Point: 1060.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 155.7±3.0 kJ/mol
Flash Point: 394.2±34.4 °C
Index of Refraction: 1.453
Molar Refractivity: 90.3±0.3 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 2
ACD/LogP: -4.41
ACD/LogD (pH 5.5): -3.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 175 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 32.0±3.0 dyne/cm
Molar Volume: 334.5±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) =  -5.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  912.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.85E-023  (Modified Grain method)
    Subcooled liquid VP: 2.49E-019 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):  1e+006
       log Kow used: -5.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.87E-030  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.453E-029 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.79  (KowWin est)
  Log Kaw used:  -27.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.8254
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0244  (months      )
   Biowin4 (Primary Survey Model) :   4.5257  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4261
   Biowin6 (MITI Non-Linear Model):   0.0533
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0516
 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):  3.32E-017 Pa (2.49E-019 mm Hg)
  Log Koa (Koawin est  ): 21.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.04E+010 
       Octanol/air (Koa) model:  1.24E+009 
   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 =  61.1039 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.101 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    :  8.971E+004
      Log Koc:  4.953 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -5.79 (estimated)

 Volatilization from Water:
    Henry LC:  7.87E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.459E+026  hours   (6.077E+024 days)
    Half-Life from Model Lake : 1.591E+027  hours   (6.63E+025 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.04e-009       4.2          1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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