ChemSpider 2D Image | 2-DIMETHYLAMINOTETRADECANE | C16H35N

2-DIMETHYLAMINOTETRADECANE

  • Molecular FormulaC16H35N
  • Average mass241.456 Da
  • Monoisotopic mass241.276947 Da
  • ChemSpider ID82978

More details:

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

2-DIMETHYLAMINOTETRADECANE
2-Tetradecanamine, N,N-dimethyl- [ACD/Index Name]
56505-81-8 [RN]
N,N-Dimethyl-2-tetradecanamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-2-tetradecanamine [ACD/IUPAC Name]
N,N-Diméthyl-2-tétradécanamine [French] [ACD/IUPAC Name]
n,n-dimethyltetradecan-2-amine
2-Tetradecyldimethylamine
DIMETHYL(TETRADECAN-2-YL)AMINE

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

7SV10SF94F [DBID]
UNII:7SV10SF94F [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 285.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.4±3.0 kJ/mol
Flash Point: 111.6±8.5 °C
Index of Refraction: 1.445
Molar Refractivity: 79.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.79
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 65.43
ACD/KOC (pH 5.5): 92.66
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 332.31
ACD/KOC (pH 7.4): 470.63
Polar Surface Area: 3 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 28.2±3.0 dyne/cm
Molar Volume: 300.3±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) =  6.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00481  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.015
       log Kow used: 6.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.75089 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.506E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.35  (KowWin est)
  Log Kaw used:  -1.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5358
   Biowin2 (Non-Linear Model)     :   0.3102
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7091  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4804  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4035
   Biowin6 (MITI Non-Linear Model):   0.3584
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7547
 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):  0.641 Pa (0.00481 mm Hg)
  Log Koa (Koawin est  ): 7.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.68E-006 
       Octanol/air (Koa) model:  9.27E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000169 
       Mackay model           :  0.000374 
       Octanol/air (Koa) model:  0.000741 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.3351 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.207 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000272 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.987E+004
      Log Koc:  4.601 

 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 = 2.689 (BCF = 488.7)
       log Kow used: 6.35 (estimated)

 Volatilization from Water:
    Henry LC:  0.00145 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.213  hours
    Half-Life from Model Lake :      154.4  hours   (6.435 days)

 Removal In Wastewater Treatment:
    Total removal:              93.27  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.99  percent
    Total to Air:                0.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0545          2.41         1000       
   Water     2.79            900          1000       
   Soil      35.8            1.8e+003     1000       
   Sediment  61.4            8.1e+003     0          
     Persistence Time: 2.42e+003 hr

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