leucomethyl green C25H31N3 structure – Flashcards

Flashcard maker : Richard Lattimore

Molecular Formula C25H31N3
Average mass 373.534 Da
Density 1.1±0.1 g/cm3
Boiling Point 529.8±50.0 °C at 760 mmHg
Flash Point 281.8±20.7 °C
Molar Refractivity 122.9±0.3 cm3
Polarizability 48.7±0.5 10-24cm3
Surface Tension 44.9±3.0 dyne/cm
Molar Volume 346.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      178 °C TCI M0344
      179-180 °C Oxford University Chemical Safety Data (No longer updated) More details
      179.5 °C Jean-Claude Bradley Open Melting Point Dataset 15414
      175-177 °C (Literature) LabNetwork LN00198214
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      178 °C TCI
      178 °C TCI M0344
  • Miscellaneous
    • Appearance:

      lavender-coloured powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but light and air sensitive. Incompatiblewith strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      GHS07 Biosynth W-105258
      H315; H319; H335 Biosynth W-105258
      P261; P305+P351+P338 Biosynth W-105258
      Safety glasses. Do not breathe dust. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Biosynth W-105258
    • Target Organs:

      Others TargetMol T1343
    • Bio Activity:

      Others TargetMol T1343
  • Gas Chromatography
    • Retention Index (Kovats):

      2861 (estimated with error: 83) NIST Spectra mainlib_231692, replib_76504, replib_291064

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

Density: 1.1±0.1 g/cm3
Boiling Point: 529.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 281.8±20.7 °C
Index of Refraction: 1.627
Molar Refractivity: 122.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.02
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 1902.96
ACD/KOC (pH 5.5): 4864.25
ACD/LogD (pH 7.4): 5.54
ACD/BCF (pH 7.4): 9453.02
ACD/KOC (pH 7.4): 24163.30
Polar Surface Area: 10 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 346.6±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) = 5.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 462.85 (Adapted Stein & Brown method)
 Melting Pt (deg C): 184.80 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.05E-009 (Modified Grain method)
 Subcooled liquid VP: 2.35E-007 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): 0.04082
 log Kow used: 5.90 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.007067 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.56E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.081E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.90 (KowWin est)
 Log Kaw used: -8.195 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 14.095
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.0086
 Biowin2 (Non-Linear Model) : 0.0002
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.5344 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.3763 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.5623
 Biowin6 (MITI Non-Linear Model): 0.0001
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -4.0924
 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): 3.13E-005 Pa (2.35E-007 mm Hg)
 Log Koa (Koawin est ): 14.095
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0957 
 Octanol/air (Koa) model: 30.5 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.776 
 Mackay model : 0.885 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 209.5288 E-12 cm3/molecule-sec
 Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.613 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.83 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.609E+006
 Log Koc: 6.207 

 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 = 3.843 (BCF = 6959)
 log Kow used: 5.90 (estimated)

 Volatilization from Water:
 Henry LC: 1.56E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.254E+006 hours (3.022E+005 days)
 Half-Life from Model Lake : 7.913E+007 hours (3.297E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 91.68 percent
 Total biodegradation: 0.77 percent
 Total sludge adsorption: 90.91 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 0.000832 1.23 1000 
 Water 1.38 4.32e+003 1000 
 Soil 60.7 8.64e+003 1000 
 Sediment 37.9 3.89e+004 0 
 Persistence Time: 1.19e+004 hr




 

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