ChemSpider 2D Image | JR6600000 | C14H31N

JR6600000

  • Molecular FormulaC14H31N
  • Average mass213.403 Da
  • Monoisotopic mass213.245651 Da
  • ChemSpider ID7876

More details:






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

1-(Dimethylamino)dodecane
112-18-5 [RN]
12N1&1 [WLN]
1-Dodecanamine, N,N-dimethyl- [ACD/Index Name]
203-943-8 [EINECS]
DDA [Trade name]
Dimethyl Lauramine
JR6600000
Lauryldimethylamine
MFCD00008970 [MDL number]
More...

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

1700191 [DBID]
6V2OM30I1Z [DBID]
284386_ALDRICH [DBID]
AI3-16726 [DBID]
AIDS083732 [DBID]
AIDS-083732 [DBID]
CHEMBL109737 [DBID]
HSDB 5568 [DBID]
NCGC00164121-01 [DBID]
NSC 7332 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      20-23-26-36/37/39-45-57 Alfa Aesar B24145
      22-34-50 Alfa Aesar B24145
      8 Alfa Aesar B24145
      Danger Alfa Aesar B24145
      Danger Biosynth W-108655
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar B24145
      GHS05; GHS07; GHS09 Biosynth W-108655
      H302; H314; H410 Biosynth W-108655
      H314-H400-H302 Alfa Aesar B24145
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar B24145
      P273; P280; P305+P351+P338; P310; P501 Biosynth W-108655
  • Gas Chromatography
    • Retention Index (Kovats):

      1462 (estimated with error: 83) NIST Spectra mainlib_231563, replib_161175, replib_51554
    • Retention Index (Normal Alkane):

      1496 (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: 112185; Active phase: Ultra-1; Carrier gas: He; 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
      1509 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40 0C (10 min) ^ 5 0C/min -> 200 0C ^ 15 0C/min -> 250 0C (10 min); CAS no: 112185; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 1.05 um; Data type: Normal alkane RI; Authors: Ventanas, S.; Estevez, M.; Andres, A.I.; Ruiz, J., Analysis of volatile compounds of Iberian dry-cured loins with different intramuscular fat contents using SPME-DED, Meat Sci., 79, 2008, 172-180.) NIST Spectra nist ri
    • Retention Index (Linear):

      1529 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 250 C; End time: 5 min; Start time: 10 min; CAS no: 112185; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Estevez, M.; Ventanas, S.; Ramirez, R.; Cava, R., Influence of the Addition of Rosemary Essential Oil on the Volatiles Pattern of Porcine Frankfurters, J. Agric. Food Chem., 53, 2005, 8317-8324.) 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: 265.2±3.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.3±3.0 kJ/mol
Flash Point: 106.9±4.7 °C
Index of Refraction: 1.442
Molar Refractivity: 70.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.91
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 10.50
ACD/KOC (pH 5.5): 25.08
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 61.20
ACD/KOC (pH 7.4): 146.21
Polar Surface Area: 3 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 28.2±3.0 dyne/cm
Molar Volume: 266.9±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0159  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  22 deg C
    BP  (exp database):  260 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.575
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.696 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.24E-004  atm-m3/mole
   Group Method:   4.88E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.207E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  -1.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.913
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5491
   Biowin2 (Non-Linear Model)     :   0.4011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7711  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5209  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5372
   Biowin6 (MITI Non-Linear Model):   0.5764
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5093
 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):  2.12 Pa (0.0159 mm Hg)
  Log Koa (Koawin est  ): 6.913
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-006 
       Octanol/air (Koa) model:  2.01E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.11E-005 
       Mackay model           :  0.000113 
       Octanol/air (Koa) model:  0.000161 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.2472 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.376 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.22E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.308E+004
      Log Koc:  4.116 

 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 = 2.489 (BCF = 308.6)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.00488 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.666  hours
    Half-Life from Model Lake :      140.7  hours   (5.861 days)

 Removal In Wastewater Treatment:
    Total removal:              90.25  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    79.63  percent
    Total to Air:               10.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.304           2.75         1000       
   Water     10.4            360          1000       
   Soil      59.9            720          1000       
   Sediment  29.4            3.24e+003    0          
     Persistence Time: 573 hr




                    

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