ChemSpider 2D Image | NOM20L9LFT | C14H31N

NOM20L9LFT

  • Molecular FormulaC14H31N
  • Average mass213.403 Da
  • Monoisotopic mass213.245651 Da
  • ChemSpider ID15389

More details:






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

1-Tetradecanamin [German] [ACD/IUPAC Name]
1-Tetradecanamine [ACD/Index Name] [ACD/IUPAC Name]
1-Tétradécanamine [French] [ACD/IUPAC Name]
2016-42-4 [RN]
217-950-9 [EINECS]
MYRISTYLAMINE
NOM20L9LFT
N-TETRADECYLAMINE
Tetradecan-1-amine
(E)-2-methyl-2-butenoic acid [6-(chloromethyl)-6,7,9a-trihydroxy-9-methyl-3-methylene-2-oxo-3a,4,5,6a,7,9b-hexahydroazuleno[4,5-b]furan-4-yl] ester
More...

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

AI3-15076 [DBID]
AIDS018557 [DBID]
AIDS-018557 [DBID]
BRN 1633740 [DBID]
NCI60_022211 [DBID]
NSC 66437 [DBID]
NSC66437 [DBID]
T10200_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1656 (estimated with error: 83) NIST Spectra mainlib_134232, replib_237775, replib_51552
    • Retention Index (Normal Alkane):

      1638 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 2016424; Active phase: Ultra-1; Carrier gas: He; Salt/Mix CASNO: 1838-04-6; 2016-54-8; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
    • Retention Index (Linear):

      1640 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>8C/min=>200(1min)=>5C/min=>300C(25min); CAS no: 2016424; Active phase: DB-1; Carrier gas: He; Salt/Mix CASNO: 1838-04-6; 2016-54-8; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri
      1925 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>8C/min=>200(1min)=>5C/min=>300C(25min); Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; End time: 30 min; Start time: 3 min; CAS no: 2016424; Active phase: HP-Wax; Carrier gas: He; Salt/Mix CASNO: 1838-04-6; 2016-54-8; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 291.9±3.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.1±3.0 kJ/mol
Flash Point: 120.2±13.1 °C
Index of Refraction: 1.448
Molar Refractivity: 70.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.24
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 14.99
ACD/KOC (pH 5.5): 31.85
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 24.89
ACD/KOC (pH 7.4): 52.91
Polar Surface Area: 26 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 30.4±3.0 dyne/cm
Molar Volume: 263.3±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) =  5.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000865  (Modified Grain method)
    MP  (exp database):  83.1 deg C
    BP  (exp database):  291.2 deg C
    VP  (exp database):  9.74E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00366 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):  4.706
       log Kow used: 5.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7439 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-004  atm-m3/mole
   Group Method:   5.48E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.161E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.75  (KowWin est)
  Log Kaw used:  -1.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.660
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9082
   Biowin2 (Non-Linear Model)     :   0.9494
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0503  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8522  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7534
   Biowin6 (MITI Non-Linear Model):   0.8433
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9539
 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):  0.488 Pa (0.00366 mm Hg)
  Log Koa (Koawin est  ): 7.660
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.15E-006 
       Octanol/air (Koa) model:  1.12E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000222 
       Mackay model           :  0.000492 
       Octanol/air (Koa) model:  0.000897 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.5437 E-12 cm3/molecule-sec
      Half-Life =     0.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.644 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000357 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.764E+004
      Log Koc:  4.442 

 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 = 2.724 (BCF = 530)
       log Kow used: 5.75 (estimated)

 Volatilization from Water:
    Henry LC:  0.000548 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.051  hours
    Half-Life from Model Lake :      155.8  hours   (6.491 days)

 Removal In Wastewater Treatment:
    Total removal:              90.90  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.34  percent
    Total to Air:                0.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.404           5.29         1000       
   Water     8.66            360          1000       
   Soil      48              720          1000       
   Sediment  43              3.24e+003    0          
     Persistence Time: 722 hr




                    

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