Naphthoxyacetic Acid C12H10O3 structure – Flashcards

Flashcard maker : Marta Browning

Molecular Formula C12H10O3
Average mass 202.206 Da
Density 1.3±0.1 g/cm3
Boiling Point 388.7±15.0 °C at 760 mmHg
Flash Point 155.8±13.9 °C
Molar Refractivity 57.0±0.3 cm3
Polarizability 22.6±0.5 10-24cm3
Surface Tension 53.6±3.0 dyne/cm
Molar Volume 158.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      155 °C TCI N0045
      155-157 °C Alfa Aesar
      154-158 °C Merck Millipore 3896, 841023
      156 °C Jean-Claude Bradley Open Melting Point Dataset 20254, 2948
      155-157 °C Alfa Aesar A15412
      151-154 °C (Literature) LabNetwork LN00130407
      156 °C FooDB FDB010667
    • Experimental LogP:

      2.572 Vitas-M STK117074
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      155 °C TCI
      155 °C TCI N0045
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
    • Safety:

      20/21/22 Novochemy
      20/21/36/37/39 Novochemy
      22-36/37/38 Alfa Aesar A15412
      26-36/37 Alfa Aesar A15412
      GHS07 Biosynth W-108481
      GHS07; GHS09 Novochemy
      H302; H315; H319; H335 Biosynth W-108481
      H302-H315-H319-H335 Alfa Aesar A15412
      H304; H332 Novochemy
      IRRITANT Matrix Scientific 024037
      P261; P305+P351+P338 Biosynth W-108481
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A15412
      P309+P311; P211; P242 Novochemy
      R22 Novochemy
      TBC SynQuest 2621-1-75
      Warning Alfa Aesar A15412
      Warning Biosynth W-108481
      Warning Novochemy
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A15412
  • Gas Chromatography
    • Retention Index (Kovats):

      1876 (estimated with error: 89) NIST Spectra mainlib_75366, replib_248913, replib_272864, replib_232585

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

Density: 1.3±0.1 g/cm3
Boiling Point: 388.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 155.8±13.9 °C
Index of Refraction: 1.637
Molar Refractivity: 57.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.55
ACD/LogD (pH 7.4): -0.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 47 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 158.7±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) = 2.50
 Log Kow (Exper. database match) = 2.53
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 363.49 (Adapted Stein & Brown method)
 Melting Pt (deg C): 125.51 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.89E-006 (Modified Grain method)
 MP (exp database): 156 deg C
 Subcooled liquid VP: 6.3E-005 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): 731.3
 log Kow used: 2.53 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 266.59 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.64E-009 atm-m3/mole
 Group Method: 5.23E-009 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.051E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.53 (exp database)
 Log Kaw used: -7.174 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.704
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8559
 Biowin2 (Non-Linear Model) : 0.9539
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0588 (weeks )
 Biowin4 (Primary Survey Model) : 4.0187 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5939
 Biowin6 (MITI Non-Linear Model): 0.6025
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5589
 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): 0.0084 Pa (6.3E-005 mm Hg)
 Log Koa (Koawin est ): 9.704
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000357 
 Octanol/air (Koa) model: 0.00124 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0127 
 Mackay model : 0.0278 
 Octanol/air (Koa) model: 0.0904 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 204.7930 E-12 cm3/molecule-sec
 Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.627 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0203 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 122
 Log Koc: 2.086 

 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: 2.53 (expkow database)

 Volatilization from Water:
 Henry LC: 1.64E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.077E+005 hours (2.115E+004 days)
 Half-Life from Model Lake : 5.538E+006 hours (2.308E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 3.18 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 3.08 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 0.0248 1.25 1000 
 Water 20.1 360 1000 
 Soil 79.7 720 1000 
 Sediment 0.147 3.24e+003 0 
 Persistence Time: 668 hr


Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

Get an explanation on any task
Get unstuck with the help of our AI assistant in seconds