ChemSpider 2D Image | DIMETHYLAMINOETHYL PALMITATE | C20H41NO2

DIMETHYLAMINOETHYL PALMITATE

  • Molecular FormulaC20H41NO2
  • Average mass327.545 Da
  • Monoisotopic mass327.313721 Da
  • ChemSpider ID2334520

More details:

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

2-(Dimethylamino)ethyl palmitate [ACD/IUPAC Name]
2-(Dimethylamino)ethylpalmitat [German] [ACD/IUPAC Name]
40817-19-4 [RN]
DIMETHYLAMINOETHYL PALMITATE
Hexadecanoic acid, 2-(dimethylamino)ethyl ester [ACD/Index Name]
Palmitate de 2-(diméthylamino)éthyle [French] [ACD/IUPAC Name]
2-(DIMETHYLAMINO)ETHYL HEXADECANOATE
2-dimethylaminoethyl hexadecanoate
DIMETHYLAMINOETHYL CETEARATE
hexadecanoic acid 2-dimethylaminoethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SSU4F894GY [DBID]
UNII:SSU4F894GY [DBID]
UNII-SSU4F894GY [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 405.3±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 103.1±12.1 °C
Index of Refraction: 1.455
Molar Refractivity: 100.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 7.77
ACD/LogD (pH 5.5): 4.97
ACD/BCF (pH 5.5): 830.51
ACD/KOC (pH 5.5): 780.43
ACD/LogD (pH 7.4): 6.65
ACD/BCF (pH 7.4): 40013.25
ACD/KOC (pH 7.4): 37600.65
Polar Surface Area: 30 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 32.0±3.0 dyne/cm
Molar Volume: 369.4±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) =  6.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.78E-006  (Modified Grain method)
    Subcooled liquid VP: 3.97E-005 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):  0.1007
       log Kow used: 6.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.056034 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.10E-006  atm-m3/mole
   Group Method:   7.22E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.474E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.95  (KowWin est)
  Log Kaw used:  -3.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.553
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6690
   Biowin2 (Non-Linear Model)     :   0.8867
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6591  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5852  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7885
   Biowin6 (MITI Non-Linear Model):   0.8329
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2075
 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):  0.00529 Pa (3.97E-005 mm Hg)
  Log Koa (Koawin est  ): 10.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000567 
       Octanol/air (Koa) model:  0.00877 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0201 
       Mackay model           :  0.0434 
       Octanol/air (Koa) model:  0.412 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.6806 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.288 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0317 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.55E+004
      Log Koc:  4.878 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.775E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.511  days   
  Kb Half-Life at pH 7:       5.818  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.148 (BCF = 1407)
       log Kow used: 6.95 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      148.6  hours   (6.192 days)
    Half-Life from Model Lake :       1773  hours   (73.87 days)

 Removal In Wastewater Treatment:
    Total removal:              93.82  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.04  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0397          2.58         1000       
   Water     2.18            900          1000       
   Soil      29              1.8e+003     1000       
   Sediment  68.8            8.1e+003     0          
     Persistence Time: 3e+003 hr

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