ChemSpider 2D Image | N~2~-Ethyl-N~2~-[3-(2-furylmethoxy)-2-hydroxypropyl]-N-(2-methyl-2-propanyl)glycinamide | C16H28N2O4


  • Molecular FormulaC16H28N2O4
  • Average mass312.405 Da
  • Monoisotopic mass312.204895 Da
  • ChemSpider ID4016650

More details:

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

Acetamide, N-(1,1-dimethylethyl)-2-[ethyl[3-(2-furanylmethoxy)-2-hydroxypropyl]amino]- [ACD/Index Name]
N2-Ethyl-N2-[3-(2-furylmethoxy)-2-hydroxypropyl]-N-(2-methyl-2-propanyl)glycinamid [German] [ACD/IUPAC Name]
N2-Ethyl-N2-[3-(2-furylmethoxy)-2-hydroxypropyl]-N-(2-methyl-2-propanyl)glycinamide [ACD/IUPAC Name]
N2-Éthyl-N2-[3-(2-furylméthoxy)-2-hydroxypropyl]-N-(2-méthyl-2-propanyl)glycinamide [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 485.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.1±3.0 kJ/mol
Flash Point: 247.5±28.7 °C
Index of Refraction: 1.503
Molar Refractivity: 85.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 1.88
ACD/KOC (pH 5.5): 32.36
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 11.15
ACD/KOC (pH 7.4): 192.00
Polar Surface Area: 75 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 287.6±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) =  0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-010  (Modified Grain method)
    Subcooled liquid VP: 7.87E-009 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):  3742
       log Kow used: 0.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.59E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.725E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.52  (KowWin est)
  Log Kaw used:  -14.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2311
   Biowin2 (Non-Linear Model)     :   0.0067
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1389  (months      )
   Biowin4 (Primary Survey Model) :   3.2807  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1723
   Biowin6 (MITI Non-Linear Model):   0.0384
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9392
 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):  1.05E-006 Pa (7.87E-009 mm Hg)
  Log Koa (Koawin est  ): 15.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.86 
       Octanol/air (Koa) model:  434 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.8082 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.579 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  101.7
      Log Koc:  2.007 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.52 (estimated)

 Volatilization from Water:
    Henry LC:  4.59E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.255E+013  hours   (9.394E+011 days)
    Half-Life from Model Lake :  2.46E+014  hours   (1.025E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       7.38e-008       1.16         1000       
   Water     47.2            1.44e+003    1000       
   Soil      52.7            2.88e+003    1000       
   Sediment  0.0948          1.3e+004     0          
     Persistence Time: 1.21e+003 hr


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