Pigment Red 254 C18H10Cl2N2O2 structure – Flashcards

Flashcard maker : Kate Moore

Molecular Formula C18H10Cl2N2O2
Average mass 357.190 Da
Density 1.6±0.1 g/cm3
Boiling Point 672.5±55.0 °C at 760 mmHg
Flash Point 360.5±31.5 °C
Molar Refractivity 91.3±0.4 cm3
Polarizability 36.2±0.5 10-24cm3
Surface Tension 70.3±5.0 dyne/cm
Molar Volume 228.1±5.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 1.6±0.1 g/cm3
Boiling Point: 672.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.8±3.0 kJ/mol
Flash Point: 360.5±31.5 °C
Index of Refraction: 1.732
Molar Refractivity: 91.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 673.56
ACD/KOC (pH 5.5): 3681.45
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 620.98
ACD/KOC (pH 7.4): 3394.09
Polar Surface Area: 58 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 70.3±5.0 dyne/cm
Molar Volume: 228.1±5.0 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) = 2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 597.90 (Adapted Stein & Brown method)
 Melting Pt (deg C): 258.33 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.36E-013 (Modified Grain method)
 Subcooled liquid VP: 8.37E-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): 37.9
 log Kow used: 2.54 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 203.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.89E-015 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.927E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.54 (KowWin est)
 Log Kaw used: -12.928 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 15.468
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6330
 Biowin2 (Non-Linear Model) : 0.3292
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.8882 (months )
 Biowin4 (Primary Survey Model) : 3.4126 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0192
 Biowin6 (MITI Non-Linear Model): 0.0041
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.8677
 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): 1.12E-008 Pa (8.37E-011 mm Hg)
 Log Koa (Koawin est ): 15.468
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 269 
 Octanol/air (Koa) model: 721 
 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 = 57.6791 E-12 cm3/molecule-sec
 Half-Life = 0.185 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.225 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1399.679932 E-17 cm3/molecule-sec
 Half-Life = 0.001 Days (at 7E11 mol/cm3)
 Half-Life = 1.179 Min
 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 : 3.428E+004
 Log Koc: 4.535 

 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 = 1.256 (BCF = 18.05)
 log Kow used: 2.54 (estimated)

 Volatilization from Water:
 Henry LC: 2.89E-015 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.829E+011 hours (1.595E+010 days)
 Half-Life from Model Lake : 4.177E+012 hours (1.74E+011 days)

 Removal In Wastewater Treatment:
 Total removal: 3.21 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 3.11 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 0.000213 0.0196 1000 
 Water 16 1.44e+003 1000 
 Soil 83.8 2.88e+003 1000 
 Sediment 0.148 1.3e+004 0 
 Persistence Time: 1.94e+003 hr




 

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