Tinuvin 328 C22H29N3O structure

Flashcard maker : Maddison Bailey
Molecular Formula C22H29N3O
Average mass 351.485 Da
Density 1.1±0.1 g/cm3
Boiling Point 469.1±55.0 °C at 760 mmHg
Flash Point 237.5±31.5 °C
Molar Refractivity 107.2±0.5 cm3
Polarizability 42.5±0.5 10-24cm3
Surface Tension 37.7±7.0 dyne/cm
Molar Volume 324.1±7.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      82 °C TCI H0718
      80-83 °C LabNetwork LN00198599
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      82 °C TCI
      82 °C TCI H0718
  • Miscellaneous
    • Safety:

      GHS07 Biosynth W-107208
      H315; H319; H335; H413 Biosynth W-107208
      IRRITANT Matrix Scientific 097603
      P261; P305+P351+P338 Biosynth W-107208
      Warning Biosynth W-107208
  • Gas Chromatography
    • Retention Index (Kovats):

      2803 (estimated with error: 89) NIST Spectra mainlib_271929

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

Density: 1.1±0.1 g/cm3
Boiling Point: 469.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 237.5±31.5 °C
Index of Refraction: 1.575
Molar Refractivity: 107.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.28
ACD/LogD (pH 5.5): 6.73
ACD/BCF (pH 5.5): 76706.88
ACD/KOC (pH 5.5): 109155.09
ACD/LogD (pH 7.4): 6.70
ACD/BCF (pH 7.4): 72165.60
ACD/KOC (pH 7.4): 102692.79
Polar Surface Area: 51 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 37.7±7.0 dyne/cm
Molar Volume: 324.1±7.0 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) = 7.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 477.84 (Adapted Stein & Brown method)
 Melting Pt (deg C): 202.25 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.93E-010 (Modified Grain method)
 Subcooled liquid VP: 1.44E-008 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): 0.01479
 log Kow used: 7.25 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.41798 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.52E-013 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.035E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 7.25 (KowWin est)
 Log Kaw used: -10.574 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 17.824
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3282
 Biowin2 (Non-Linear Model) : 0.0108
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.0546 (months )
 Biowin4 (Primary Survey Model) : 3.0734 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0165
 Biowin6 (MITI Non-Linear Model): 0.0096
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.7497
 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): 1.92E-006 Pa (1.44E-008 mm Hg)
 Log Koa (Koawin est ): 17.824
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.56 
 Octanol/air (Koa) model: 1.64E+005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.983 
 Mackay model : 0.992 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 15.7601 E-12 cm3/molecule-sec
 Half-Life = 0.679 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.144 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.276E+007
 Log Koc: 7.106 

 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 = 4.015 (BCF = 1.035e+004)
 log Kow used: 7.25 (estimated)

 Volatilization from Water:
 Henry LC: 6.52E-013 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.684E+009 hours (7.015E+007 days)
 Half-Life from Model Lake : 1.837E+010 hours (7.653E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 93.93 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.15 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 0.00012 16.3 1000 
 Water 1.23 1.44e+003 1000 
 Soil 42.6 2.88e+003 1000 
 Sediment 56.1 1.3e+004 0 
 Persistence Time: 6.17e+003 hr

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