Hantzsch’s Ester C13H19NO4 structure – Flashcards

Flashcard maker : Daniel Thompson

Molecular Formula C13H19NO4
Average mass 253.294 Da
Density 1.1±0.1 g/cm3
Boiling Point 351.8±42.0 °C at 760 mmHg
Flash Point 166.6±27.9 °C
Molar Refractivity 66.2±0.3 cm3
Polarizability 26.2±0.5 10-24cm3
Surface Tension 35.8±3.0 dyne/cm
Molar Volume 229.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      183 °C TCI D3775
      180.5 °C Jean-Claude Bradley Open Melting Point Dataset 23634
      178-183 °C Matrix Scientific
      178-183 °C Alfa Aesar H55752
      178-183 °C Matrix Scientific 073127
      178-183 °C LabNetwork LN00174646
      178-183 °C BIONET-Key Organics GS-3120
    • Experimental LogP:

      2.515 Vitas-M STK723901
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      183 °C TCI
      183 °C TCI D3775
  • Miscellaneous
    • Appearance:

      Yellow powder Novochemy
    • Safety:

      20/21/22 Novochemy
      20/21/36/37/39 Novochemy
      26-37-60 Alfa Aesar H55752
      36/37/38 Alfa Aesar H55752
      GHS07 Biosynth W-108595
      GHS07; GHS09 Novochemy
      H315; H319; H335 Biosynth W-108595
      H315-H319-H335 Alfa Aesar H55752
      H332; H403 Novochemy
      IRRITANT Matrix Scientific 073127
      P261; P305+P351+P338 Biosynth W-108595
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H55752
      P332+P313; P305+P351+P338 Novochemy
      TBC SynQuest 4H58-1-XL
      Warning Alfa Aesar H55752
      Warning Biosynth W-108595
      Warning Novochemy
      Xi Abblis Chemicals AB1009563
      Xn Novochemy
    • Bio Activity:

      Hepatotropic; Zerenex Molecular
  • Gas Chromatography
    • Retention Index (Kovats):

      1920 (estimated with error: 89) NIST Spectra mainlib_101474, replib_47757, replib_261678

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

Density: 1.1±0.1 g/cm3
Boiling Point: 351.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.7±3.0 kJ/mol
Flash Point: 166.6±27.9 °C
Index of Refraction: 1.489
Molar Refractivity: 66.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 86.24
ACD/KOC (pH 5.5): 843.34
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 87.08
ACD/KOC (pH 7.4): 851.51
Polar Surface Area: 65 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 229.3±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) = 2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 325.50 (Adapted Stein & Brown method)
 Melting Pt (deg C): 81.21 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.28E-005 (Modified Grain method)
 MP (exp database): 178-183 deg C
 Subcooled liquid VP: 0.000499 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): 4277
 log Kow used: 2.03 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 61900 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.04E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.975E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.03 (KowWin est)
 Log Kaw used: -7.782 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.812
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1291
 Biowin2 (Non-Linear Model) : 0.9998
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9443 (weeks )
 Biowin4 (Primary Survey Model) : 3.9835 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7995
 Biowin6 (MITI Non-Linear Model): 0.7299
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9708
 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): 0.0665 Pa (0.000499 mm Hg)
 Log Koa (Koawin est ): 9.812
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.51E-005 
 Octanol/air (Koa) model: 0.00159 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00163 
 Mackay model : 0.00359 
 Octanol/air (Koa) model: 0.113 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 113.7294 E-12 cm3/molecule-sec
 Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.129 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 21.043749 E-17 cm3/molecule-sec
 Half-Life = 0.054 Days (at 7E11 mol/cm3)
 Half-Life = 1.307 Hrs
 Fraction sorbed to airborne particulates (phi): 0.00261 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 94.04
 Log Koc: 1.973 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.909E-003 L/mol-sec
 Kb Half-Life at pH 8: 5.619 years 
 Kb Half-Life at pH 7: 56.190 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.862 (BCF = 7.279)
 log Kow used: 2.03 (estimated)

 Volatilization from Water:
 Henry LC: 4.04E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.306E+006 hours (9.61E+004 days)
 Half-Life from Model Lake : 2.516E+007 hours (1.048E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 2.27 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.18 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 0.00726 0.828 1000 
 Water 23.2 360 1000 
 Soil 76.8 720 1000 
 Sediment 0.0845 3.24e+003 0 
 Persistence Time: 677 hr


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