Isovaleramide C5H11NO structure

Flashcard maker : Kaiya Hebert

C5H11NO structure
Molecular Formula C5H11NO
Average mass 101.147 Da
Density 0.9±0.1 g/cm3
Boiling Point 232.0±8.0 °C at 760 mmHg
Flash Point 94.1±18.4 °C
Molar Refractivity 28.7±0.3 cm3
Polarizability 11.4±0.5 10-24cm3
Surface Tension 29.9±3.0 dyne/cm
Molar Volume 112.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      134-138 °C Alfa Aesar
      137 °C Jean-Claude Bradley Open Melting Point Dataset 19609
      136 °C Jean-Claude Bradley Open Melting Point Dataset 7396
      134-138 °C Alfa Aesar L09072
      135-137 °C SynQuest 65891, 4148-1-Y7
      127-131 °C LabNetwork LN01325285
    • Experimental Boiling Point:

      232 °C Alfa Aesar
      232 °C Alfa Aesar L09072
    • Experimental Solubility:

      10 mM in DMSO MedChem Express http://www.medchemexpress.com/Camylofine.html, HY-B1229
  • 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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