isomethadone C21H27NO structure

C21H27NO structure
Molecular Formula C21H27NO
Average mass 309.445 Da
Density 1.0±0.1 g/cm3
Boiling Point 423.7±45.0 °C at 760 mmHg
Flash Point 126.5±19.8 °C
Molar Refractivity 95.9±0.3 cm3
Polarizability 38.0±0.5 10-24cm3
Surface Tension 37.1±3.0 dyne/cm
Molar Volume 306.5±3.0 cm3
  • Gas Chromatography

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

Density: 1.0±0.1 g/cm3
Boiling Point: 423.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 126.5±19.8 °C
Index of Refraction: 1.538
Molar Refractivity: 95.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 1.24
ACD/KOC (pH 5.5): 5.89
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 28.58
ACD/KOC (pH 7.4): 135.39
Polar Surface Area: 20 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 306.5±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) = 4.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 390.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 134.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.51E-008 (Modified Grain method)
MP (exp database): 231.5 deg C
BP (exp database): 215 @ 12 mm Hg deg C
Subcooled liquid VP: 1.42E-005 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): 30.45
log Kow used: 4.17 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.1988 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.97E-010 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.138E-009 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.17 (KowWin est)
Log Kaw used: -7.692 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.862
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4740
Biowin2 (Non-Linear Model) : 0.1010
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0699 (months )
Biowin4 (Primary Survey Model) : 2.9474 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0240
Biowin6 (MITI Non-Linear Model): 0.0184
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.9150
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): 0.00189 Pa (1.42E-005 mm Hg)
Log Koa (Koawin est ): 11.862
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00158 
Octanol/air (Koa) model: 0.179 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0541 
Mackay model : 0.113 
Octanol/air (Koa) model: 0.935 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 98.5095 E-12 cm3/molecule-sec
Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.303 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.0833 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 7.369E+004
Log Koc: 4.867 
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 = 2.508 (BCF = 322.3)
log Kow used: 4.17 (estimated)
Volatilization from Water:
Henry LC: 4.97E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.072E+006 hours (8.635E+004 days)
Half-Life from Model Lake : 2.261E+007 hours (9.42E+005 days)
Removal In Wastewater Treatment:
Total removal: 38.38 percent
Total biodegradation: 0.39 percent
Total sludge adsorption: 37.99 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 0.004 2.61 1000 
Water 8.53 1.44e+003 1000 
Soil 87.6 2.88e+003 1000 
Sediment 3.86 1.3e+004 0 
Persistence Time: 2.85e+003 hr

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