3,3′-[(2-Hydroxyphenyl)methylene]bis(4-hydroxy-2H-chromen-2-one) C25H16O7 structure

Flashcard maker : Lily Taylor

C25H16O7 structure
Molecular Formula C25H16O7
Average mass 428.390 Da
Density 1.6±0.1 g/cm3
Boiling Point 733.1±60.0 °C at 760 mmHg
Flash Point 259.2±26.4 °C
Molar Refractivity 111.7±0.3 cm3
Polarizability 44.3±0.5 10-24cm3
Surface Tension 88.1±3.0 dyne/cm
Molar Volume 270.2±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule

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

Density: 1.6±0.1 g/cm3
Boiling Point: 733.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.3±3.0 kJ/mol
Flash Point: 259.2±26.4 °C
Index of Refraction: 1.765
Molar Refractivity: 111.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 15.23
ACD/KOC (pH 5.5): 103.22
ACD/LogD (pH 7.4): 0.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.86
Polar Surface Area: 113 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 88.1±3.0 dyne/cm
Molar Volume: 270.2±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) = 3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 717.52 (Adapted Stein & Brown method)
 Melting Pt (deg C): 314.20 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.48E-021 (Modified Grain method)
 Subcooled liquid VP: 4.41E-018 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): 18.25
 log Kow used: 3.08 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.27123 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Acrylates
 Phenols
 Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.14E-018 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.660E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.08 (KowWin est)
 Log Kaw used: -16.332 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 19.412
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.3799
 Biowin2 (Non-Linear Model) : 0.9999
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8343 (weeks )
 Biowin4 (Primary Survey Model) : 3.9176 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6005
 Biowin6 (MITI Non-Linear Model): 0.3211
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2995
 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): 5.88E-016 Pa (4.41E-018 mm Hg)
 Log Koa (Koawin est ): 19.412
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.1E+009 
 Octanol/air (Koa) model: 6.34E+006 
 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 = 123.2463 E-12 cm3/molecule-sec
 Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.041 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 27.299999 E-17 cm3/molecule-sec
 Half-Life = 0.042 Days (at 7E11 mol/cm3)
 Half-Life = 1.007 Hrs
 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 : 1557
 Log Koc: 3.192 

 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 = 1.669 (BCF = 46.71)
 log Kow used: 3.08 (estimated)

 Volatilization from Water:
 Henry LC: 1.14E-018 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.063E+015 hours (4.429E+013 days)
 Half-Life from Model Lake : 1.16E+016 hours (4.832E+014 days)

 Removal In Wastewater Treatment:
 Total removal: 6.43 percent
 Total biodegradation: 0.13 percent
 Total sludge adsorption: 6.30 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 0.0669 0.679 1000 
 Water 24.9 360 1000 
 Soil 74.5 720 1000 
 Sediment 0.484 3.24e+003 0 
 Persistence Time: 468 hr




 

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