UNII:45KGG1D4BI C9H11NO3 structure – Flashcards

Flashcard maker : Kaiya Hebert

C9H11NO3 structure
Molecular Formula C9H11NO3
Average mass 181.189 Da
Density 1.3±0.1 g/cm3
Boiling Point 387.2±32.0 °C at 760 mmHg
Flash Point 188.0±25.1 °C
Molar Refractivity 47.4±0.3 cm3
Polarizability 18.8±0.5 10-24cm3
Surface Tension 65.7±3.0 dyne/cm
Molar Volume 135.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      280-285 °C (Decomposes) Alfa Aesar H63163
      280-285 °C (Decomposes) Oakwood M03194
      276 °C Biosynth T-9040, T-9040.50
      280-285 °C (Decomposes) LabNetwork LN00194612
      278 °C (Decomposes) LabNetwork LN00194612
      280-285 °C BIONET-Key Organics GS-3278
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      280-285 °C J&K Scientific 263747
  • Miscellaneous
    • Safety:

      26-37-60 Alfa Aesar H63163
      36/37/38 Alfa Aesar H63163
      GHS07 Biosynth T-9040
      H315; H319; H335 Biosynth T-9040
      H315-H319-H335 Alfa Aesar H63163
      Irritant SynQuest 4757-1-22
      P261; P305+P351+P338 Biosynth T-9040
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H63163
      Warning Alfa Aesar H63163
      Warning Biosynth T-9040
  • Gas Chromatography
    • Retention Index (Kovats):

      1748 (estimated with error: 89) NIST Spectra mainlib_232017, replib_131267

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

Density: 1.3±0.1 g/cm3
Boiling Point: 387.2±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 188.0±25.1 °C
Index of Refraction: 1.614
Molar Refractivity: 47.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.38
ACD/LogD (pH 5.5): -2.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 84 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 65.7±3.0 dyne/cm
Molar Volume: 135.9±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) = -1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 384.29 (Adapted Stein & Brown method)
 Melting Pt (deg C): 248.95 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.9E-009 (Modified Grain method)
 MP (exp database): 280-85 dec deg C
 Subcooled liquid VP: 4.54E-006 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): 5.63e+004
 log Kow used: -1.76 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 94372 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aliphatic Amines-acid
 Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.25E-014 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.922E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -1.76 (KowWin est)
 Log Kaw used: -12.292 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.532
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0583
 Biowin2 (Non-Linear Model) : 0.9753
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1693 (weeks )
 Biowin4 (Primary Survey Model) : 3.9863 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3783
 Biowin6 (MITI Non-Linear Model): 0.2478
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6115
 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): 0.000605 Pa (4.54E-006 mm Hg)
 Log Koa (Koawin est ): 10.532
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00496 
 Octanol/air (Koa) model: 0.00836 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.152 
 Mackay model : 0.284 
 Octanol/air (Koa) model: 0.401 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 122.2659 E-12 cm3/molecule-sec
 Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.050 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.218 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 97.15
 Log Koc: 1.987 

 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: -1.76 (estimated)

 Volatilization from Water:
 Henry LC: 1.25E-014 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 6.305E+010 hours (2.627E+009 days)
 Half-Life from Model Lake : 6.878E+011 hours (2.866E+010 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 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 5.29e-007 2.1 1000 
 Water 39 360 1000 
 Soil 60.9 720 1000 
 Sediment 0.0713 3.24e+003 0 
 Persistence Time: 579 hr




 

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