ChemSpider 2D Image | HAD | C16H35N

HAD

  • Molecular FormulaC16H35N
  • Average mass241.456 Da
  • Monoisotopic mass241.276947 Da
  • ChemSpider ID8584

More details:






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

143-27-1 [RN]
1-Aminohexadecane
1-Hexadecanamin [German] [ACD/IUPAC Name]
1-Hexadecanamine [ACD/IUPAC Name] [ACD/Index Name]
1-Hexadécanamine [French] [ACD/IUPAC Name]
205-596-8 [EINECS]
Cetylamin [German]
Cetylamine
HAD
hexadecan-1-amine
More...

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

MFCD00008158 [DBID]
445312_ALDRICH [DBID]
AI3-16867 [DBID]
BRN 1634065 [DBID]
CCRIS 4654 [DBID]
H7408_ALDRICH [DBID]
NSC 8489 [DBID]
NSC8489 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 321.8±5.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.4±3.0 kJ/mol
Flash Point: 140.6±0.0 °C
Index of Refraction: 1.451
Molar Refractivity: 79.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 7.31
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 80.21
ACD/KOC (pH 5.5): 105.84
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 133.31
ACD/KOC (pH 7.4): 175.91
Polar Surface Area: 26 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 30.7±3.0 dyne/cm
Molar Volume: 296.3±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) =  6.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000371  (Modified Grain method)
    MP  (exp database):  46.8 deg C
    BP  (exp database):  322.5 deg C
    VP  (exp database):  1.33E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000219 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.4823
       log Kow used: 6.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16639 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.31E-004  atm-m3/mole
   Group Method:   1.09E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.444E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.73  (KowWin est)
  Log Kaw used:  -1.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8949
   Biowin2 (Non-Linear Model)     :   0.9265
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9883  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8117  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7687
   Biowin6 (MITI Non-Linear Model):   0.8497
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0059
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0292 Pa (0.000219 mm Hg)
  Log Koa (Koawin est  ): 8.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000103 
       Octanol/air (Koa) model:  6.07E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0037 
       Mackay model           :  0.00815 
       Octanol/air (Koa) model:  0.00483 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.3698 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.499 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00592 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.402E+004
      Log Koc:  4.973 

 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 = 2.981 (BCF = 956.2)
       log Kow used: 6.73 (estimated)

 Volatilization from Water:
    Henry LC:  0.00109 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2.42  hours
    Half-Life from Model Lake :      156.7  hours   (6.529 days)

 Removal In Wastewater Treatment:
    Total removal:              93.71  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.77  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.216           5            1000       
   Water     4.5             360          1000       
   Soil      31.3            720          1000       
   Sediment  64              3.24e+003    0          
     Persistence Time: 1.11e+003 hr




                    

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