Nicotinyl alcohol C6H7NO structure

C6H7NO structure
Molecular Formula C6H7NO
Average mass 109.126 Da
Density 1.1±0.1 g/cm3
Boiling Point 266.0±0.0 °C at 760 mmHg
Flash Point 97.5±20.4 °C
Molar Refractivity 30.8±0.3 cm3
Polarizability 12.2±0.5 10-24cm3
Surface Tension 48.8±3.0 dyne/cm
Molar Volume 96.5±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1030 (estimated with error: 89) NIST Spectra mainlib_233597, replib_134061, replib_379274
      1092 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.49 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 100 C; End T: 275 C; End time: 15 min; Start time: 2 min; CAS no: 100550; Active phase: SE-30; Phase thickness: 1.14 um; Data type: Kovats RI; Authors: Schepers, P.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A., Applicability of capillary gas chromatography to substance identification in toxicology by means of retention indices, J. Forensic Sci., 27(1), 1982, 49-60.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1100 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 100550; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      1119 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 100550; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
    • Retention Index (Linear):

      1100 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 100550; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 19, 1981, 219-226.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 266.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 53.2±3.0 kJ/mol
Flash Point: 97.5±20.4 °C
Index of Refraction: 1.551
Molar Refractivity: 30.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.46
ACD/LogD (pH 5.5): -0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.82
ACD/LogD (pH 7.4): 0.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 23.65
Polar Surface Area: 33 Å2
Polarizability: 12.2±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 96.5±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) = -0.11
 Log Kow (Exper. database match) = -0.02
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 214.76 (Adapted Stein & Brown method)
 Melting Pt (deg C): 27.37 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00115 (Mean VP of Antoine & Grain methods)
 MP (exp database): -6.5 deg C
 BP (exp database): 266 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1e+006
 log Kow used: -0.02 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
 Exper. Ref: MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L
 Wat Sol (Exper. database match) = 1000000.00
 Exper. Ref: MERCK INDEX (1996)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.85E-010 atm-m3/mole
 Group Method: 5.23E-011 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.651E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.02 (exp database)
 Log Kaw used: -7.934 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.914
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6998
 Biowin2 (Non-Linear Model) : 0.7189
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9038 (weeks )
 Biowin4 (Primary Survey Model) : 3.8010 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4923
 Biowin6 (MITI Non-Linear Model): 0.5684
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.2209
 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): 0.156 Pa (0.00117 mm Hg)
 Log Koa (Koawin est ): 7.914
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.92E-005 
 Octanol/air (Koa) model: 2.01E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000694 
 Mackay model : 0.00154 
 Octanol/air (Koa) model: 0.00161 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.3284 E-12 cm3/molecule-sec
 Half-Life = 2.471 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 29.653 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00112 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 15.66
 Log Koc: 1.195 

 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: -0.02 (expkow database)

 Volatilization from Water:
 Henry LC: 5.23E-011 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.169E+007 hours (4.873E+005 days)
 Half-Life from Model Lake : 1.276E+008 hours (5.316E+006 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 0.00123 59.3 1000 
 Water 38.5 360 1000 
 Soil 61.4 720 1000 
 Sediment 0.071 3.24e+003 0 
 Persistence Time: 582 hr




 

Click to predict properties on the Chemicalize site