JWH-018 C24H23NO structure

C24H23NO structure
Molecular Formula C24H23NO
Average mass 341.445 Da
Density 1.1±0.1 g/cm3
Boiling Point 534.2±23.0 °C at 760 mmHg
Flash Point 276.9±22.6 °C
Molar Refractivity 107.6±0.5 cm3
Polarizability 42.6±0.5 10-24cm3
Surface Tension 42.0±7.0 dyne/cm
Molar Volume 312.0±7.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 534.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 276.9±22.6 °C
Index of Refraction: 1.606
Molar Refractivity: 107.6±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.86
ACD/LogD (pH 5.5): 6.97
ACD/BCF (pH 5.5): 117411.14
ACD/KOC (pH 5.5): 148073.03
ACD/LogD (pH 7.4): 6.97
ACD/BCF (pH 7.4): 117411.14
ACD/KOC (pH 7.4): 148073.03
Polar Surface Area: 22 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 42.0±7.0 dyne/cm
Molar Volume: 312.0±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) = 6.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 495.43 (Adapted Stein & Brown method)
 Melting Pt (deg C): 208.22 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.08E-010 (Modified Grain method)
 Subcooled liquid VP: 3.58E-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): 0.000698
 log Kow used: 6.90 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.0043158 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.07E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.626E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.90 (KowWin est)
 Log Kaw used: -7.072 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.972
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7002
 Biowin2 (Non-Linear Model) : 0.3895
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7205 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6019 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1107
 Biowin6 (MITI Non-Linear Model): 0.0349
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.9943
 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): 4.77E-006 Pa (3.58E-008 mm Hg)
 Log Koa (Koawin est ): 13.972
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.628 
 Octanol/air (Koa) model: 23 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.958 
 Mackay model : 0.98 
 Octanol/air (Koa) model: 0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 165.3664 E-12 cm3/molecule-sec
 Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.776 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.505E+006
 Log Koc: 6.177 

 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 = 3.770 (BCF = 5894)
 log Kow used: 6.90 (estimated)

 Volatilization from Water:
 Henry LC: 2.07E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.227E+005 hours (2.178E+004 days)
 Half-Life from Model Lake : 5.702E+006 hours (2.376E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 93.80 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.02 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 0.0207 1.55 1000 
 Water 2.16 900 1000 
 Soil 31 1.8e+003 1000 
 Sediment 66.9 8.1e+003 0 
 Persistence Time: 3.1e+003 hr




 

Click to predict properties on the Chemicalize site

Tagged In :

Get help with your homework


image
Haven't found the Essay You Want? Get your custom essay sample For Only $13.90/page

Sarah from studyhippoHi there, would you like to get such a paper? How about receiving a customized one?

Check it out