ChemSpider 2D Image | 2-Amino-23-methyltetracosanoic acid | C25H51NO2

2-Amino-23-methyltetracosanoic acid

  • Molecular FormulaC25H51NO2
  • Average mass397.678 Da
  • Monoisotopic mass397.391968 Da
  • ChemSpider ID9157405

More details:






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

2-Amino-23-methyltetracosanoic acid [ACD/IUPAC Name]
2-Amino-23-methyltetracosansäure [German] [ACD/IUPAC Name]
Acide 2-amino-23-méthyltétracosanoïque [French] [ACD/IUPAC Name]
Tetracosanoic acid, 2-amino-23-methyl- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 507.6±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 85.1±6.0 kJ/mol
Flash Point: 260.8±25.4 °C
Index of Refraction: 1.470
Molar Refractivity: 122.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 1
ACD/LogP: 10.83
ACD/LogD (pH 5.5): 6.55
ACD/BCF (pH 5.5): 14121.63
ACD/KOC (pH 5.5): 6331.99
ACD/LogD (pH 7.4): 6.55
ACD/BCF (pH 7.4): 14089.52
ACD/KOC (pH 7.4): 6317.60
Polar Surface Area: 63 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 440.3±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) =  7.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  325.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.27E-015  (Modified Grain method)
    Subcooled liquid VP: 1.32E-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):  6.609e-006
       log Kow used: 7.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0979e-006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.60E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.173E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.74  (KowWin est)
  Log Kaw used:  -4.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7847
   Biowin2 (Non-Linear Model)     :   0.2920
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7094  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7028  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6313
   Biowin6 (MITI Non-Linear Model):   0.5803
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2291
 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):  1.76E-009 Pa (1.32E-011 mm Hg)
  Log Koa (Koawin est  ): 12.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E+003 
       Octanol/air (Koa) model:  0.435 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.1455 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.856 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    :  8.823E+005
      Log Koc:  5.946 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.74 (estimated)

 Volatilization from Water:
    Henry LC:  7.6E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1538  hours   (64.1 days)
    Half-Life from Model Lake : 1.695E+004  hours   (706.2 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.0458          3.71         1000       
   Water     1.89            900          1000       
   Soil      30.2            1.8e+003     1000       
   Sediment  67.9            8.1e+003     0          
     Persistence Time: 3.21e+003 hr




                    

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