Naphtho(2,1,8,7-klmn)xanthene C18H10O structure

C18H10O structure
Molecular Formula C18H10O
Average mass 242.271 Da
Density 1.4±0.1 g/cm3
Boiling Point 469.7±12.0 °C at 760 mmHg
Flash Point 238.6±15.3 °C
Molar Refractivity 79.7±0.3 cm3
Polarizability 31.6±0.5 10-24cm3
Surface Tension 69.5±3.0 dyne/cm
Molar Volume 176.4±3.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point: 469.7±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 238.6±15.3 °C
Index of Refraction: 1.864
Molar Refractivity: 79.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.54
ACD/LogD (pH 5.5): 5.52
ACD/BCF (pH 5.5): 9212.44
ACD/KOC (pH 5.5): 23949.10
ACD/LogD (pH 7.4): 5.52
ACD/BCF (pH 7.4): 9212.44
ACD/KOC (pH 7.4): 23949.10
Polar Surface Area: 9 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 69.5±3.0 dyne/cm
Molar Volume: 176.4±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) = 5.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 417.13 (Adapted Stein & Brown method)
 Melting Pt (deg C): 159.89 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.31E-007 (Modified Grain method)
 Subcooled liquid VP: 3.18E-006 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): 0.02198
 log Kow used: 5.81 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.0047167 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.98E-007 atm-m3/mole
 Group Method: 4.25E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.900E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.81 (KowWin est)
 Log Kaw used: -4.691 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.501
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1068
 Biowin2 (Non-Linear Model) : 0.0002
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.8063 (months )
 Biowin4 (Primary Survey Model) : 2.8731 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2688
 Biowin6 (MITI Non-Linear Model): 0.1251
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0598
 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): 0.000424 Pa (3.18E-006 mm Hg)
 Log Koa (Koawin est ): 10.501
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00708 
 Octanol/air (Koa) model: 0.00778 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.204 
 Mackay model : 0.361 
 Octanol/air (Koa) model: 0.384 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 126.1740 E-12 cm3/molecule-sec
 Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.017 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.282 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4.266E+005
 Log Koc: 5.630 

 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 = 3.776 (BCF = 5974)
 log Kow used: 5.81 (estimated)

 Volatilization from Water:
 Henry LC: 4.25E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2146 hours (89.41 days)
 Half-Life from Model Lake : 2.354E+004 hours (980.8 days)

 Removal In Wastewater Treatment:
 Total removal: 91.15 percent
 Total biodegradation: 0.76 percent
 Total sludge adsorption: 90.38 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 0.0264 2.03 1000 
 Water 3.73 1.44e+003 1000 
 Soil 40.9 2.88e+003 1000 
 Sediment 55.4 1.3e+004 0 
 Persistence Time: 3.49e+003 hr




 

Click to predict properties on the Chemicalize site

x

Hi!
I'm Anna

Would you like to get such a paper? How about receiving a customized one?

Check it out