ChemSpider 2D Image | 2-(Diisopropylamino)ethyl decanoate | C18H37NO2

2-(Diisopropylamino)ethyl decanoate

  • Molecular FormulaC18H37NO2
  • Average mass299.492 Da
  • Monoisotopic mass299.282440 Da
  • ChemSpider ID3221528

More details:

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

2-(Diisopropylamino)ethyl decanoate [ACD/IUPAC Name]
2-(Diisopropylamino)ethyl-decanoat [German] [ACD/IUPAC Name]
2-[Bis(1-methylethyl)amino]ethyl decanoate
313499-42-2 [RN]
Décanoate de 2-(diisopropylamino)éthyle [French] [ACD/IUPAC Name]
Decanoic acid, 2-[bis(1-methylethyl)amino]ethyl ester [ACD/Index Name]
2-[BIS(PROPAN-2-YL)AMINO]ETHYL DECANOATE

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

Density: 0.9±0.1 g/cm3
Boiling Point: 367.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.4±3.0 kJ/mol
Flash Point: 97.0±11.3 °C
Index of Refraction: 1.451
Molar Refractivity: 90.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 6.34
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 20.75
ACD/KOC (pH 5.5): 41.77
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 234.70
ACD/KOC (pH 7.4): 472.43
Polar Surface Area: 30 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 30.7±3.0 dyne/cm
Molar Volume: 337.1±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) =  5.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00011  (Modified Grain method)
    Subcooled liquid VP: 0.000311 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):  1.357
       log Kow used: 5.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7065 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 :   3.46E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.194E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.82  (KowWin est)
  Log Kaw used:  -3.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6823
   Biowin2 (Non-Linear Model)     :   0.9210
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7211  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6257  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4749
   Biowin6 (MITI Non-Linear Model):   0.4203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8543
 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):  0.0415 Pa (0.000311 mm Hg)
  Log Koa (Koawin est  ): 9.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.23E-005 
       Octanol/air (Koa) model:  0.00115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00261 
       Mackay model           :  0.00575 
       Octanol/air (Koa) model:  0.0839 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.4258 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.023 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00418 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.783E+004
      Log Koc:  4.251 

 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 = 2.779 (BCF = 600.8)
       log Kow used: 5.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      294.6  hours   (12.28 days)
    Half-Life from Model Lake :       3359  hours   (140 days)

 Removal In Wastewater Treatment:
    Total removal:              91.21  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.44  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0429          2.05         1000       
   Water     5               900          1000       
   Soil      38.7            1.8e+003     1000       
   Sediment  56.2            8.1e+003     0          
     Persistence Time: 2.24e+003 hr

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