ChemSpider 2D Image | Isovaleramide | C5H11NO

Isovaleramide

  • Molecular FormulaC5H11NO
  • Average mass101.147 Da
  • Monoisotopic mass101.084061 Da
  • ChemSpider ID10467

More details:



Featured data source



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

208-781-1 [EINECS]
3-Methylbutanamid [German] [ACD/IUPAC Name]
3-Methylbutanamide [ACD/IUPAC Name]
3-Méthylbutanamide [French] [ACD/IUPAC Name]
3-Methylbutyramide
541-46-8 [RN]
Butanamide, 3-methyl- [ACD/Index Name]
Isobutylcarbylamine
Isovaleramide [USAN] [Wiki]
Isovalerylamine
More...

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

9CP4KB634M [DBID]
NPS1776 [DBID]
BRN 1740789 [DBID]
NPS-1776 [DBID]
NSC 402555 [DBID]
NSC402555 [DBID]
UNII:9CP4KB634M [DBID]
UNII-9CP4KB634M [DBID]
ZINC00158116 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L09072
      Irritant SynQuest 4148-1-Y7, 65891
    • Target Organs:

      Dehydrogenase inhibitor TargetMol T0361
    • Bio Activity:

      Alcohol DHO TargetMol T0361
      Isovaleramide is an active principle on central nervous system from Valeriana pavonii, as an anticonvulsant.; Target?; in vitro: Isovaleramide (300 ?M) exhibits a 42% of inhibition of the binding of 3H-FNZ to its sites.; in vivo: Isovaleramide at 100 mg/Kg, p.o, evidences a 90% index protection against the maximal electroshock seizure in mice (MES). MedChem Express HY-B1229
      Metabolism TargetMol T0361
      Others MedChem Express HY-B1229
  • Gas Chromatography
    • Retention Index (Kovats):

      864 (estimated with error: 83) NIST Spectra mainlib_135685, replib_1143
    • Retention Index (Normal Alkane):

      1018.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 270 C; Start time: 3 min; CAS no: 541468; Active phase: DB-Petro 100; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Lu, X.; Cai, J.; Kong, H.; Wu, M.; Hua, R.; Zhao, M.; Liu, J.; Xu, G., Analysis of cigarette smoke condensates by comprehensive two-dimensional gas chromatography/time-of-flight mass spectrometry. I. Acidic fraction, Anal. Chem., 75(17), 2003, 4441-4451.) NIST Spectra nist ri
      1903 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 45C(5min) =>5C/min =>150C =>10C/min =>240C (10min); CAS no: 541468; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Krings, U.; Zelena, K.; Wu, S.; Berger, R.G., Thin-layer high-vacuum distillation to isolate volatile flavour compounds of cocoa powder, Eur. Food Res. Technol., 223, 2006, 675-681.) NIST Spectra nist ri
    • Retention Index (Linear):

      1857 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 35 C; End T: 195 C; End time: 60 min; Start time: 5 min; CAS no: 541468; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y.; Fung, P.K.; Kim, J.-S., Aroma impact components in commercial plain sufu, J. Agric. Food Chem., 53, 2005, 1684-1691.) 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: 232.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.9±3.0 kJ/mol
Flash Point: 94.1±18.4 °C
Index of Refraction: 1.426
Molar Refractivity: 28.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.18
ACD/LogD (pH 5.5): 0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 34.69
ACD/LogD (pH 7.4): 0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 34.69
Polar Surface Area: 43 Å2
Polarizability: 11.4±0.5 10-24cm3
Surface Tension: 29.9±3.0 dyne/cm
Molar Volume: 112.2±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) =  0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00673  (Modified Grain method)
    MP  (exp database):  137 deg C
    BP  (exp database):  226 deg C
    Subcooled liquid VP: 0.0902 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):  7.271e+004
       log Kow used: 0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8582e+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 :   2.62E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.232E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.24  (KowWin est)
  Log Kaw used:  -5.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.210
      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)    :   0.5374
   Biowin6 (MITI Non-Linear Model):   0.7027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0308
 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):  12 Pa (0.0902 mm Hg)
  Log Koa (Koawin est  ): 6.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49E-007 
       Octanol/air (Koa) model:  3.98E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.01E-006 
       Mackay model           :  2E-005 
       Octanol/air (Koa) model:  3.18E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.7622 E-12 cm3/molecule-sec
      Half-Life =     0.994 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.926 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.45E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.82
      Log Koc:  1.474 

 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: 0.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.248E+004  hours   (936.5 days)
    Half-Life from Model Lake : 2.453E+005  hours   (1.022E+004 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       0.499           23.9         1000       
   Water     39.8            360          1000       
   Soil      59.7            720          1000       
   Sediment  0.0739          3.24e+003    0          
     Persistence Time: 517 hr




                    

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