Orthoform New C8H9NO3 structure

Flashcard maker : Lucas Davies

C8H9NO3 structure
Molecular FormulaC8H9NO3
Average mass167.162 Da
Density1.3±0.1 g/cm3
Boiling Point326.8±27.0 °C at 760 mmHg
Flash Point151.4±23.7 °C
Molar Refractivity44.1±0.3 cm3
Polarizability17.5±0.5 10-24cm3
Surface Tension57.8±3.0 dyne/cm
Molar Volume128.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      143 °C Jean-Claude Bradley Open Melting Point Dataset 19653
      141-143 °C Matrix Scientific
      141-143 °C Matrix Scientific 046881
      141-143 °C SynQuest 66086, 4658-1-Z4
      141-143 °C BIONET-Key Organics
      87-89 °C LabNetwork LN00149540
      141-143 °C BIONET-Key Organics 96319, EA-0857
    • Experimental LogP:

      0.923 Vitas-M STK735963
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-13544]
    • Safety:

      20/21/22 Novochemy
      [NC-13544]
      20/21/36/37/39 Novochemy
      [NC-13544]
      GHS07; GHS09 Novochemy
      [NC-13544]
      H332; H403 Novochemy
      [NC-13544]
      Harmful/Irritant SynQuest 4658-1-Z4, 66086
      Harmful/Irritant/Light Sensitive/Air Sensitive/Keep Cold/Store under Argon SynQuest 4658-1-Z4
      IRRITANT Matrix Scientific 046881
      P332+P313; P305+P351+P338 Novochemy
      [NC-13544]
      Warning Novochemy
      [NC-13544]
      Xn Novochemy
      [NC-13544]
  • Gas Chromatography
    • Retention Index (Kovats):

      1593 (estimated with error: 89) NIST Spectra mainlib_134239, replib_119312, replib_246019, replib_379674
    • Retention Index (Normal Alkane):

      1655 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 536254; 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):

      1655 (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: 536254; 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: 1.3±0.1 g/cm3
Boiling Point: 326.8±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.2±3.0 kJ/mol
Flash Point: 151.4±23.7 °C
Index of Refraction: 1.606
Molar Refractivity: 44.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.92
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 4.47
ACD/KOC (pH 5.5): 100.94
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 3.88
ACD/KOC (pH 7.4): 87.76
Polar Surface Area: 73 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 57.8±3.0 dyne/cm
Molar Volume: 128.0±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) = 1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 309.87 (Adapted Stein & Brown method)
 Melting Pt (deg C): 96.21 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.37E-005 (Modified Grain method)
 MP (exp database): 143 deg C
 Subcooled liquid VP: 0.00037 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): 3488
 log Kow used: 1.47 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 458.37 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aromatic Amines
 Esters
 Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.28E-012 atm-m3/mole
 Group Method: 9.09E-013 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.495E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.47 (KowWin est)
 Log Kaw used: -10.281 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.751
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7242
 Biowin2 (Non-Linear Model) : 0.9762
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8914 (weeks )
 Biowin4 (Primary Survey Model) : 3.7668 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4902
 Biowin6 (MITI Non-Linear Model): 0.4472
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4450
 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): 0.0493 Pa (0.00037 mm Hg)
 Log Koa (Koawin est ): 11.751
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.08E-005 
 Octanol/air (Koa) model: 0.138 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00219 
 Mackay model : 0.00484 
 Octanol/air (Koa) model: 0.917 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 17.8996 E-12 cm3/molecule-sec
 Half-Life = 0.598 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.171 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.00352 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 34.69
 Log Koc: 1.540 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 6.365E-003 L/mol-sec
 Kb Half-Life at pH 8: 3.451 years 
 Kb Half-Life at pH 7: 34.506 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.436 (BCF = 2.727)
 log Kow used: 1.47 (estimated)

 Volatilization from Water:
 Henry LC: 9.09E-013 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 8.328E+008 hours (3.47E+007 days)
 Half-Life from Model Lake : 9.085E+009 hours (3.785E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 1.96 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.87 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 1.93e-005 14.3 1000 
 Water 29.5 360 1000 
 Soil 70.4 720 1000 
 Sediment 0.069 3.24e+003 0 
 Persistence Time: 649 hr




 

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