ChemSpider 2D Image | 2-Isobutoxyacetamide | C6H13NO2

2-Isobutoxyacetamide

  • Molecular FormulaC6H13NO2
  • Average mass131.173 Da
  • Monoisotopic mass131.094635 Da
  • ChemSpider ID16481269

More details:






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

2-Isobutoxyacetamid [German] [ACD/IUPAC Name]
2-Isobutoxyacetamide [ACD/IUPAC Name]
2-Isobutoxyacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(2-methylpropoxy)- [ACD/Index Name]
2-(2-methylpropoxy)acetamide
2-Isobutoxy-acetamide
5774-75-4 [RN]
C6H13NO2
MFCD08720555

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

Density: 1.0±0.1 g/cm3
Boiling Point: 226.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.3±3.0 kJ/mol
Flash Point: 99.5±18.9 °C
Index of Refraction: 1.433
Molar Refractivity: 35.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.09
ACD/LogD (pH 5.5): 0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 27.96
ACD/LogD (pH 7.4): 0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 27.96
Polar Surface Area: 52 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 135.1±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) =  -0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0069  (Modified Grain method)
    Subcooled liquid VP: 0.0149 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):  9.849e+004
       log Kow used: -0.04 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.209E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.04  (KowWin est)
  Log Kaw used:  -7.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5479
   Biowin2 (Non-Linear Model)     :   0.6006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8464  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8542  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4990
   Biowin6 (MITI Non-Linear Model):   0.5782
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2621
 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):  1.99 Pa (0.0149 mm Hg)
  Log Koa (Koawin est  ): 7.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E-006 
       Octanol/air (Koa) model:  2.52E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.45E-005 
       Mackay model           :  0.000121 
       Octanol/air (Koa) model:  0.000202 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.4054 E-12 cm3/molecule-sec
      Half-Life =     0.524 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.290 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.77E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.519
      Log Koc:  0.742 

 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: -0.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.09E+005  hours   (1.288E+004 days)
    Half-Life from Model Lake : 3.371E+006  hours   (1.405E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0493          12.6         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0716          3.24e+003    0          
     Persistence Time: 570 hr




                    

Click to predict properties on the Chemicalize site






Advertisement