N-(2,6-Dimethylphenyl)-N2-ethylglycinamide C12H18N2O structure – Flashcards

Flashcard maker : Ben Russell

Molecular Formula C12H18N2O
Average mass 206.284 Da
Density 1.0±0.1 g/cm3
Boiling Point 335.6±30.0 °C at 760 mmHg
Flash Point 127.8±24.7 °C
Molar Refractivity 63.0±0.3 cm3
Polarizability 25.0±0.5 10-24cm3
Surface Tension 39.6±3.0 dyne/cm
Molar Volume 196.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Miscellaneous
    • Target Organs:

      Intermediates TargetMol T1700
    • Bio Activity:

      Others TargetMol T1700
  • Gas Chromatography
    • Retention Index (Kovats):

      1917 (estimated with error: 83) NIST Spectra mainlib_248219, replib_74618
    • Retention Index (Normal Alkane):

      1783.5 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 90 C; End T: 320 C; CAS no: 7728407; Active phase: DB-5; Carrier gas: He; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Takeda, A.; Tanaka, H.; Shinohara, T.; Ohtake, I., Systematic analysis of acid, neutral and basic drugs in horse plasma by combination of solid-phase extraction, non-aqueous partitioning and gas chromatography-mass spectrometry, J. Chromatogr. B, 758, 2001, 235-248.) 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: 335.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.9±3.0 kJ/mol
Flash Point: 127.8±24.7 °C
Index of Refraction: 1.553
Molar Refractivity: 63.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.32
ACD/LogD (pH 5.5): -0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.00
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 3.69
ACD/KOC (pH 7.4): 73.55
Polar Surface Area: 41 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 196.9±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) = 0.96
 Log Kow (Exper. database match) = 1.32
 Exper. Ref: Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 374.04 (Adapted Stein & Brown method)
 Melting Pt (deg C): 137.73 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.58E-006 (Modified Grain method)
 Subcooled liquid VP: 3.52E-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): 3030
 log Kow used: 1.32 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 11651 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.50E-011 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.311E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.32 (exp database)
 Log Kaw used: -8.735 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.055
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1227
 Biowin2 (Non-Linear Model) : 0.9935
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5638 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6618 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4652
 Biowin6 (MITI Non-Linear Model): 0.2739
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.6119
 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): 0.00469 Pa (3.52E-005 mm Hg)
 Log Koa (Koawin est ): 10.055
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000639 
 Octanol/air (Koa) model: 0.00279 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0226 
 Mackay model : 0.0486 
 Octanol/air (Koa) model: 0.182 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 97.2988 E-12 cm3/molecule-sec
 Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.319 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0356 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 386.5
 Log Koc: 2.587 

 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 = 0.316 (BCF = 2.072)
 log Kow used: 1.32 (expkow database)

 Volatilization from Water:
 Henry LC: 4.5E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.869E+007 hours (7.786E+005 days)
 Half-Life from Model Lake : 2.039E+008 hours (8.494E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 1.93 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.84 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 0.000557 2.64 1000 
 Water 36.2 900 1000 
 Soil 63.7 1.8e+003 1000 
 Sediment 0.0839 8.1e+003 0 
 Persistence Time: 1.13e+003 hr




 

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