ChemSpider 2D Image | 1R1223GH74 | C5H11NO

1R1223GH74

  • Molecular FormulaC5H11NO
  • Average mass101.147 Da
  • Monoisotopic mass101.084061 Da
  • ChemSpider ID20119

More details:






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

(1E)-N-Propylethanimidic acid [ACD/IUPAC Name]
(1E)-N-Propylethanimidsäure [German] [ACD/IUPAC Name]
1R1223GH74
226-231-9 [EINECS]
5331-48-6 [RN]
Acetamide, N-propyl- [ACD/Index Name]
Acide (1E)-N-propyléthanimidique [French] [ACD/IUPAC Name]
Ethanimidic acid, N-propyl-, (1E)- [ACD/Index Name]
N-Propylacetamid [German] [ACD/IUPAC Name]
N-Propylacetamide [ACD/IUPAC Name]
More...

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

AI3-02825 [DBID]
NSC2292 [DBID]
ZINC01640806 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L05034
  • Gas Chromatography
    • Retention Index (Kovats):

      918 (estimated with error: 83) NIST Spectra mainlib_223038
      974 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 180 C; CAS no: 5331486; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW; Data type: Kovats RI; Authors: Krawczyk, W.; Piotrowski, G.T., Relationships Between Structure and Retention Index for N-Substituted Amides of Aliphatic Acids on a Non-Polar Column, J. Chromatogr., 463, 1989, 297-304.) NIST Spectra nist ri
      975 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.7 m; Column type: Packed; Start T: 150 C; CAS no: 5331486; Active phase: Apiezon L; Carrier gas: N2; Substrate: Chromosorb G-AW; Data type: Kovats RI; Authors: Zhuravleva I.L.; Golovnya R.V.; Palamarchuk L.F.; Kishkovskii Z.N., Gas-chromatographic determination of N-monoalkylacetamides, J. Anal. Chem. USSR (Engl. Transl.), 33(11), 1978, 1717-1719.) NIST Spectra nist ri
      1802 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2.7 m; Column type: Packed; Start T: 150 C; CAS no: 5331486; Active phase: Polyethylene Glycol; Carrier gas: N2; Substrate: Chromosorb G-AW; Data type: Kovats RI; Authors: Zhuravleva I.L.; Golovnya R.V.; Palamarchuk L.F.; Kishkovskii Z.N., Gas-chromatographic determination of N-monoalkylacetamides, J. Anal. Chem. USSR (Engl. Transl.), 33(11), 1978, 1717-1719.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      974 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 5331486; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 210.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.7±3.0 kJ/mol
Flash Point: 108.3±3.4 °C
Index of Refraction: 1.408
Molar Refractivity: 28.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.01
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.21
ACD/KOC (pH 5.5): 39.77
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.21
ACD/KOC (pH 7.4): 39.77
Polar Surface Area: 29 Å2
Polarizability: 11.4±0.5 10-24cm3
Surface Tension: 26.0±3.0 dyne/cm
Molar Volume: 117.0±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) =  0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0499  (Modified Grain method)
    Subcooled liquid VP: 0.0724 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):  6.612e+004
       log Kow used: 0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6958e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.33E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.004E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.29  (KowWin est)
  Log Kaw used:  -5.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9095
   Biowin2 (Non-Linear Model)     :   0.9861
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9214  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9072  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6375
   Biowin6 (MITI Non-Linear Model):   0.8005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1610
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.65 Pa (0.0724 mm Hg)
  Log Koa (Koawin est  ): 6.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.11E-007 
       Octanol/air (Koa) model:  2.7E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.12E-005 
       Mackay model           :  2.49E-005 
       Octanol/air (Koa) model:  2.16E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.6283 E-12 cm3/molecule-sec
      Half-Life =     0.920 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.038 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.8E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.72
      Log Koc:  1.427 

 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: 0.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.33E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.36E+004  hours   (566.7 days)
    Half-Life from Model Lake : 1.484E+005  hours   (6185 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.722           22.1         1000       
   Water     40.6            360          1000       
   Soil      58.6            720          1000       
   Sediment  0.0756          3.24e+003    0          
     Persistence Time: 488 hr




                    

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