ChemSpider 2D Image | Valnoctamide | C8H17NO

Valnoctamide

  • Molecular FormulaC8H17NO
  • Average mass143.227 Da
  • Monoisotopic mass143.131012 Da
  • ChemSpider ID18974

More details:



Featured data source



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

224-033-7 [EINECS]
2-Ethyl-3-methylpentanamid [German] [ACD/IUPAC Name]
2-Ethyl-3-methylpentanamide [ACD/IUPAC Name]
2-Éthyl-3-méthylpentanamide [French] [ACD/IUPAC Name]
2-Ethyl-3-methylvaleramide
4171-13-5 [RN]
a-Ethyl-b-methylvaleramide
McN-X 181
Pentanamide, 2-ethyl-3-methyl- [ACD/Index Name]
Valeramide, 2-ethyl-3-methyl-
More...

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

AIDS124451 [DBID]
AIDS-124451 [DBID]
BRN 1749434 [DBID]
D02717 [DBID]
MI 181 [DBID]
NSC 32363 [DBID]
NSC 34092 [DBID]
NSC32363 [DBID]
NSC-32363 [DBID]
NSC34092 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1250 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 140 C; CAS no: 4171135; Active phase: SE-30; Carrier gas: N2; Substrate: 1% se-30 on Anachrom ABS(80-100mesh); Data type: Kovats RI; Authors: Musumarra, G.; Scarlata, G.; Romano, G.; Cappello, G.; Clementi, S.; Giulietti, G., Qualitative organic analysis. Part 2. Identification of drugs by principal components analysis of standardized TLC data in four eluent systems and of retention indices on SE 30, J. Anal. Toxicol., 11, 1987, 154-163.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1220 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 2.5 K/min; Start T: 120 C; End T: 200 C; CAS no: 4171135; Active phase: SE-30; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri
      1240 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 2.5 K/min; Start T: 120 C; End T: 200 C; CAS no: 4171135; Active phase: OV-1; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) 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: 274.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.3±3.0 kJ/mol
Flash Point: 119.8±18.4 °C
Index of Refraction: 1.438
Molar Refractivity: 42.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.59
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 14.70
ACD/KOC (pH 5.5): 238.35
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.70
ACD/KOC (pH 7.4): 238.35
Polar Surface Area: 43 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 29.9±3.0 dyne/cm
Molar Volume: 162.1±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00145  (Modified Grain method)
    MP  (exp database):  113.75 deg C
    Subcooled liquid VP: 0.0109 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):  3243
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10798 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.12E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.426E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -5.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8895
   Biowin2 (Non-Linear Model)     :   0.9751
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8284  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8465  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4114
   Biowin6 (MITI Non-Linear Model):   0.4986
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2502
 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):  1.45 Pa (0.0109 mm Hg)
  Log Koa (Koawin est  ): 7.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E-006 
       Octanol/air (Koa) model:  4.29E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.46E-005 
       Mackay model           :  0.000165 
       Octanol/air (Koa) model:  0.000343 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.8007 E-12 cm3/molecule-sec
      Half-Life =     0.569 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.827 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00012 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  187.9
      Log Koc:  2.274 

 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 = 0.561 (BCF = 3.638)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  6.12E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.145E+004  hours   (477.1 days)
    Half-Life from Model Lake :  1.25E+005  hours   (5209 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.664           13.7         1000       
   Water     31.5            360          1000       
   Soil      67.8            720          1000       
   Sediment  0.0813          3.24e+003    0          
     Persistence Time: 506 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form