JWH-200 C25H24N2O2 structure

C25H24N2O2 structure
Molecular Formula C25H24N2O2
Average mass 384.470 Da
Density 1.2±0.1 g/cm3
Boiling Point 602.0±45.0 °C at 760 mmHg
Flash Point 317.9±28.7 °C
Molar Refractivity 115.2±0.5 cm3
Polarizability 45.7±0.5 10-24cm3
Surface Tension 48.6±7.0 dyne/cm
Molar Volume 317.6±7.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 602.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 317.9±28.7 °C
Index of Refraction: 1.645
Molar Refractivity: 115.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 25.82
ACD/KOC (pH 5.5): 129.80
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 628.02
ACD/KOC (pH 7.4): 3157.64
Polar Surface Area: 34 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 48.6±7.0 dyne/cm
Molar Volume: 317.6±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) = 4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 543.86 (Adapted Stein & Brown method)
 Melting Pt (deg C): 233.09 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.2E-011 (Modified Grain method)
 Subcooled liquid VP: 2.09E-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): 0.7189
 log Kow used: 4.24 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 9.9424 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.00E-015 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.444E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.24 (KowWin est)
 Log Kaw used: -12.911 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 17.151
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.0187
 Biowin2 (Non-Linear Model) : 0.0002
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.0636 (months )
 Biowin4 (Primary Survey Model) : 2.9731 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1210
 Biowin6 (MITI Non-Linear Model): 0.0043
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -2.4611
 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): 2.79E-007 Pa (2.09E-009 mm Hg)
 Log Koa (Koawin est ): 17.151
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 10.8 
 Octanol/air (Koa) model: 3.48E+004 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.997 
 Mackay model : 0.999 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 312.7272 E-12 cm3/molecule-sec
 Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 24.626 Min
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.226E+005
 Log Koc: 5.347 

 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 = 1.727 (BCF = 53.31)
 log Kow used: 4.24 (estimated)

 Volatilization from Water:
 Henry LC: 3E-015 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.827E+011 hours (1.594E+010 days)
 Half-Life from Model Lake : 4.175E+012 hours (1.739E+011 days)

 Removal In Wastewater Treatment:
 Total removal: 42.05 percent
 Total biodegradation: 0.41 percent
 Total sludge adsorption: 41.63 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 8.99e-006 0.821 1000 
 Water 8.16 1.44e+003 1000 
 Soil 87.5 2.88e+003 1000 
 Sediment 4.37 1.3e+004 0 
 Persistence Time: 2.99e+003 hr




 

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