methopromazine C18H22N2OS structure – Flashcards

Flashcard maker : Sean Hill

C18H22N2OS structure
Molecular Formula C18H22N2OS
Average mass 314.445 Da
Density 1.1±0.1 g/cm3
Boiling Point 461.8±45.0 °C at 760 mmHg
Flash Point 233.1±28.7 °C
Molar Refractivity 94.5±0.3 cm3
Polarizability 37.5±0.5 10-24cm3
Surface Tension 44.1±3.0 dyne/cm
Molar Volume 275.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      46 °C Jean-Claude Bradley Open Melting Point Dataset 18021
  • Gas Chromatography
    • Retention Index (Kovats):

      2504 (estimated with error: 89) NIST Spectra mainlib_23320, replib_23321, replib_123664
    • Retention Index (Normal Alkane):

      2542 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 61018; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 461.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 233.1±28.7 °C
Index of Refraction: 1.604
Molar Refractivity: 94.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 1.85
ACD/KOC (pH 5.5): 7.43
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 22.25
ACD/KOC (pH 7.4): 89.32
Polar Surface Area: 41 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 275.0±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) = 4.64
 Log Kow (Exper. database match) = 4.90
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 413.42 (Adapted Stein & Brown method)
 Melting Pt (deg C): 170.16 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.63E-006 (Modified Grain method)
 MP (exp database): 44-48 deg C
 Subcooled liquid VP: 3.91E-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): 0.5221
 log Kow used: 4.90 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.9777 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.94E-011 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.084E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.90 (exp database)
 Log Kaw used: -8.920 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.820
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3192
 Biowin2 (Non-Linear Model) : 0.0252
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.9366 (months )
 Biowin4 (Primary Survey Model) : 2.8952 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0092
 Biowin6 (MITI Non-Linear Model): 0.0088
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.9644
 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): 0.000521 Pa (3.91E-006 mm Hg)
 Log Koa (Koawin est ): 13.820
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00575 
 Octanol/air (Koa) model: 16.2 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.172 
 Mackay model : 0.315 
 Octanol/air (Koa) model: 0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 292.1403 E-12 cm3/molecule-sec
 Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 26.361 Min
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.244 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.446E+004
 Log Koc: 4.388 

 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 = 3.073 (BCF = 1183)
 log Kow used: 4.90 (expkow database)

 Volatilization from Water:
 Henry LC: 2.94E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.531E+007 hours (1.471E+006 days)
 Half-Life from Model Lake : 3.852E+008 hours (1.605E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 74.28 percent
 Total biodegradation: 0.65 percent
 Total sludge adsorption: 73.63 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 0.000119 0.879 1000 
 Water 6.55 1.44e+003 1000 
 Soil 77.4 2.88e+003 1000 
 Sediment 16 1.3e+004 0 
 Persistence Time: 3.38e+003 hr




 

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