Phenol red C19H14O5S structure – Flashcards

Flashcard maker : Roman Peck
Molecular Formula C19H14O5S
Average mass 354.376 Da
Density 1.5±0.1 g/cm3
Boiling Point 562.8±50.0 °C at 760 mmHg
Flash Point 294.2±30.1 °C
Molar Refractivity 92.4±0.4 cm3
Polarizability 36.6±0.5 10-24cm3
Surface Tension 69.3±3.0 dyne/cm
Molar Volume 239.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      300 °C Alfa Aesar 16294
      40 °C Chemodex P0026
      300 °C LabNetwork LN00194920
    • Experimental Boiling Point:

      300 °C Alfa Aesar
      300 °C Alfa Aesar B21710
      131.5 °C Chemodex P0026
    • Experimental LogP:

      3.02 Vitas-M STK364540
    • Experimental Solubility:

      Practically insoluble in chloroform, ether. Soluble in aqueous alkali hydroxides or carbonates with red color (removed by boiling with zinc dust). Solubility in water: approximately 1g/1300ml. Solubility in alcohol: approximately 1g/350ml Alfa Aesar 16294
      Soluble in water Chemodex P0026
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      300 °C J&K Scientific 600238
  • Miscellaneous
    • Appearance:

      Red to brown powder Chemodex P0026
    • Safety:

      26 Alfa Aesar B21710
      26-37 Alfa Aesar 16294
      36/37/38 Alfa Aesar B21710, 16294
      GHS07 Biosynth P-2800, P-2801
      H315; H319; H335 Biosynth P-2800, P-2801
      H315; H335; H319 Biosynth P-2800, P-2801
      H315-H319-H335 Alfa Aesar B21710
      IRRITANT Alfa Aesar B21710, 16294
      P261; P280; P312; P302+P352; P304+P340; P305+P351+P338 Biosynth P-2800, P-2801
      P261; P305+P351+P338; P304+P340; P302+P352; P312; P280 Biosynth P-2800, P-2801
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B21710
      Warning Alfa Aesar B21710
      Warning Biosynth P-2800, P-2801
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B21710
      Xi Abblis Chemicals AB1002060
    • Target Organs:

      Others TargetMol T0347
    • Bio Activity:

      Others TargetMol T0347

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

Density: 1.5±0.1 g/cm3
Boiling Point: 562.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.8±3.0 kJ/mol
Flash Point: 294.2±30.1 °C
Index of Refraction: 1.697
Molar Refractivity: 92.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 136.03
ACD/KOC (pH 5.5): 1170.47
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 101.84
ACD/KOC (pH 7.4): 876.32
Polar Surface Area: 92 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 69.3±3.0 dyne/cm
Molar Volume: 239.8±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) = 3.21
 Log Kow (Exper. database match) = 3.02
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 527.80 (Adapted Stein & Brown method)
 Melting Pt (deg C): 225.59 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.22E-013 (Modified Grain method)
 MP (exp database): >300 deg C
 Subcooled liquid VP: 8.79E-011 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): 58.41
 log Kow used: 3.02 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 13.548 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.08E-017 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.965E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.02 (exp database)
 Log Kaw used: -15.070 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 18.090
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6265
 Biowin2 (Non-Linear Model) : 0.1268
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3167 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2624 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0475
 Biowin6 (MITI Non-Linear Model): 0.0075
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4819
 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): 1.17E-008 Pa (8.79E-011 mm Hg)
 Log Koa (Koawin est ): 18.090
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 256 
 Octanol/air (Koa) model: 3.02E+005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1 
 Mackay model : 1 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 81.1616 E-12 cm3/molecule-sec
 Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.581 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.17E+006
 Log Koc: 6.068 

 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 = 1.625 (BCF = 42.21)
 log Kow used: 3.02 (expkow database)

 Volatilization from Water:
 Henry LC: 2.08E-017 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.299E+013 hours (2.208E+012 days)
 Half-Life from Model Lake : 5.781E+014 hours (2.409E+013 days)

 Removal In Wastewater Treatment:
 Total removal: 5.86 percent
 Total biodegradation: 0.13 percent
 Total sludge adsorption: 5.74 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 2.39e-006 3.16 1000 
 Water 12.8 900 1000 
 Soil 86.9 1.8e+003 1000 
 Sediment 0.304 8.1e+003 0 
 Persistence Time: 1.78e+003 hr

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