JWH-081 C25H25NO2 structure

C25H25NO2 structure
Molecular Formula C25H25NO2
Average mass 371.471 Da
Density 1.1±0.1 g/cm3
Boiling Point 570.0±30.0 °C at 760 mmHg
Flash Point 298.5±24.6 °C
Molar Refractivity 113.4±0.5 cm3
Polarizability 45.0±0.5 10-24cm3
Surface Tension 41.0±7.0 dyne/cm
Molar Volume 333.6±7.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 570.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.5±3.0 kJ/mol
Flash Point: 298.5±24.6 °C
Index of Refraction: 1.595
Molar Refractivity: 113.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.91
ACD/LogD (pH 5.5): 6.95
ACD/BCF (pH 5.5): 111912.52
ACD/KOC (pH 5.5): 143075.66
ACD/LogD (pH 7.4): 6.95
ACD/BCF (pH 7.4): 111912.52
ACD/KOC (pH 7.4): 143075.66
Polar Surface Area: 31 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 41.0±7.0 dyne/cm
Molar Volume: 333.6±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) = 6.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 519.08 (Adapted Stein & Brown method)
 Melting Pt (deg C): 221.51 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.13E-011 (Modified Grain method)
 Subcooled liquid VP: 9E-009 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): 0.0003915
 log Kow used: 6.98 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.0022094 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.22E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.902E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.98 (KowWin est)
 Log Kaw used: -8.302 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 15.282
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8179
 Biowin2 (Non-Linear Model) : 0.7978
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5960 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6357 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2088
 Biowin6 (MITI Non-Linear Model): 0.0491
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.8004
 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): 1.2E-006 Pa (9E-009 mm Hg)
 Log Koa (Koawin est ): 15.282
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.5 
 Octanol/air (Koa) model: 470 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.989 
 Mackay model : 0.995 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 187.8602 E-12 cm3/molecule-sec
 Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.683 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.093E+006
 Log Koc: 6.039 

 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 = 3.833 (BCF = 6803)
 log Kow used: 6.98 (estimated)

 Volatilization from Water:
 Henry LC: 1.22E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 9.25E+006 hours (3.854E+005 days)
 Half-Life from Model Lake : 1.009E+008 hours (4.204E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 93.84 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.06 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 0.015 1.37 1000 
 Water 2.05 900 1000 
 Soil 32.6 1.8e+003 1000 
 Sediment 65.3 8.1e+003 0 
 Persistence Time: 3.24e+003 hr




 

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