dimetacrine C20H26N2 structure

C20H26N2 structure
Molecular Formula C20H26N2
Average mass 294.434 Da
Density 1.0±0.1 g/cm3
Boiling Point 406.4±34.0 °C at 760 mmHg
Flash Point 180.4±13.5 °C
Molar Refractivity 93.6±0.3 cm3
Polarizability 37.1±0.5 10-24cm3
Surface Tension 36.8±3.0 dyne/cm
Molar Volume 289.9±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      2308 (estimated with error: 83) NIST Spectra mainlib_280815
    • Retention Index (Normal Alkane):

      2343 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 4757555; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Schutz, H.; Wollrab A., The significance of the retention index in toxicologic analysis II, Pharmazie in unzerer Zeit, 17(4), 1988, 97-101.) NIST Spectra nist ri
      2313 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Packed; CAS no: 4757555; Active phase: OV-101; Data type: Normal alkane RI; Authors: Maurer, H.; Pfleger, K., Screening procedure for detection of antidepressants and their metabolites in urine using a computerized gas chromatographic-mass spectrometric technique, J. Chromatogr., 305, 1984, 309-323.) NIST Spectra nist ri
      2321.5 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 100C(2min) =>30C/min =>205C=>2.5C/min =>240C =>30C/min =>290C; CAS no: 4757555; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sporkert, F.; Pragst, F., Use of headspace solid-phase microextraction (HS-SPME) in hair analysis for organic compounds, Forensic Sci. Int., 107, 2000, 129-148.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 406.4±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 180.4±13.5 °C
Index of Refraction: 1.559
Molar Refractivity: 93.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 3.30
ACD/KOC (pH 5.5): 11.18
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 35.63
ACD/KOC (pH 7.4): 120.70
Polar Surface Area: 6 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 289.9±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) = 4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 383.10 (Adapted Stein & Brown method)
 Melting Pt (deg C): 142.00 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.4E-006 (Modified Grain method)
 BP (exp database): 200 @ 1 mm Hg deg C
 Subcooled liquid VP: 2.13E-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): 0.7205
 log Kow used: 4.87 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.1512 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.34E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.528E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.87 (KowWin est)
 Log Kaw used: -6.261 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.131
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.0129
 Biowin2 (Non-Linear Model) : 0.0006
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.8268 (months )
 Biowin4 (Primary Survey Model) : 2.6935 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0502
 Biowin6 (MITI Non-Linear Model): 0.0072
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -2.6516
 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): 0.00284 Pa (2.13E-005 mm Hg)
 Log Koa (Koawin est ): 11.131
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00106 
 Octanol/air (Koa) model: 0.0332 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0368 
 Mackay model : 0.0779 
 Octanol/air (Koa) model: 0.726 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 291.6453 E-12 cm3/molecule-sec
 Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 26.406 Min
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0573 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 8.721E+004
 Log Koc: 4.941 

 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 = 3.052 (BCF = 1128)
 log Kow used: 4.87 (estimated)

 Volatilization from Water:
 Henry LC: 1.34E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.498E+004 hours (3124 days)
 Half-Life from Model Lake : 8.181E+005 hours (3.409E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 73.16 percent
 Total biodegradation: 0.65 percent
 Total sludge adsorption: 72.52 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 0.0149 0.88 1000 
 Water 9 1.44e+003 1000 
 Soil 70.3 2.88e+003 1000 
 Sediment 20.6 1.3e+004 0 
 Persistence Time: 2.29e+003 hr




 

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