Found 1 result

Search term: 112-69-6 (Found by approved synonym)
ChemSpider 2D Image | N,N-Dimethylpalmitylamine | C18H39N

N,N-Dimethylpalmitylamine

  • Molecular FormulaC18H39N
  • Average mass269.509 Da
  • Monoisotopic mass269.308258 Da
  • ChemSpider ID15393

More details:

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

N,N-Dimethylpalmitylamine
1-(Dimethylamino)hexadecane
112-69-6 [RN]
1-Hexadecanamine, N,N-dimethyl- [ACD/Index Name]
203-997-2 [EINECS]
270-414-6 [EINECS]
4-04-00-00818 [Beilstein]
5E4QI660PW
Dimethyl palmitamine
Dimethylhexadecylamine
More...

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

1755921 [DBID]
40460_FLUKA [DBID]
AI3-16727 [DBID]
BRN 175592 [DBID]
BRN 1755921 [DBID]
IPL 67 [DBID]
NSC 404177 [DBID]
NSC404177 [DBID]
NSC8493 [DBID]
UNII:5E4QI660PW [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: 323.6±5.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.6±3.0 kJ/mol
Flash Point: 140.4±5.2 °C
Index of Refraction: 1.448
Molar Refractivity: 89.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 8.03
ACD/LogD (pH 5.5): 4.70
ACD/BCF (pH 5.5): 406.14
ACD/KOC (pH 5.5): 343.36
ACD/LogD (pH 7.4): 5.47
ACD/BCF (pH 7.4): 2375.54
ACD/KOC (pH 7.4): 2008.34
Polar Surface Area: 3 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 332.9±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) =  7.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000286  (Modified Grain method)
    Subcooled liquid VP: 0.000644 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):  0.08883
       log Kow used: 7.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.042172 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-003  atm-m3/mole
   Group Method:   1.94E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.142E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.41  (KowWin est)
  Log Kaw used:  -0.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5224
   Biowin2 (Non-Linear Model)     :   0.2319
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6471  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4400  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5680
   Biowin6 (MITI Non-Linear Model):   0.6001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4054
 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):  0.0859 Pa (0.000644 mm Hg)
  Log Koa (Koawin est  ): 8.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.49E-005 
       Octanol/air (Koa) model:  6.03E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00126 
       Mackay model           :  0.00279 
       Octanol/air (Koa) model:  0.0048 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.8994 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.298 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00202 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.513E+005
      Log Koc:  5.180 

 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 = 2.755 (BCF = 568.9)
       log Kow used: 7.41 (estimated)

 Volatilization from Water:
    Henry LC:  0.0194 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.725  hours
    Half-Life from Model Lake :      156.5  hours   (6.52 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.72  percent
    Total to Air:                0.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0411          2.6          1000       
   Water     1.99            900          1000       
   Soil      28.8            1.8e+003     1000       
   Sediment  69.2            8.1e+003     0          
     Persistence Time: 3.01e+003 hr

Click to predict properties on the Chemicalize site


Advertisement