Formaldehyde dimethylhydrazone C3H8N2 structure – Flashcards

Flashcard maker : Misty Porter

Molecular Formula C3H8N2
Average mass 72.109 Da
Density 0.8±0.1 g/cm3
Boiling Point 60.0±23.0 °C at 760 mmHg
Flash Point -9.9±22.6 °C
Molar Refractivity 22.8±0.5 cm3
Polarizability 9.0±0.5 10-24cm3
Surface Tension 22.1±7.0 dyne/cm
Molar Volume 92.9±7.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      567 (estimated with error: 83) NIST Spectra mainlib_64489, replib_301
      593 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 60 C; CAS no: 2035894; Active phase: HP-1; Carrier gas: N2; Phase thickness: 0.52 um; Data type: Kovats RI; Authors: Kiraly, Z.; Kortvelyesi, T.; Seres, L.; Gorgenyi, M., Structure-retention relationships in the gas chromatography of N,N-dialkylhydrazones, Chromatographia, 42(11/12), 1996, 653-659., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 60 C; CAS no: 2035894; Active phase: Methyl Silicone; Carrier gas: N2; Phase thickness: 0.52 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Kiraly, Z.; Kortvelyesi, T.; van Langenhove, H.; Seres, L., Szerkezet es retencio kapcsolata a hidrazonok gazkromatografiajaban, Magy. Kem. Foly., 103(12), 1997, 576-581.) NIST Spectra nist ri
      613.7 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 60 C; CAS no: 2035894; Active phase: HP-5; Carrier gas: N2; Phase thickness: 0.52 um; Data type: Kovats RI; Authors: Kiraly, Z.; Kortvelyesi, T.; Seres, L.; Gorgenyi, M., Structure-retention relationships in the gas chromatography of N,N-dialkylhydrazones, Chromatographia, 42(11/12), 1996, 653-659.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 60.0±23.0 °C at 760 mmHg
Vapour Pressure: 196.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.2±3.0 kJ/mol
Flash Point: -9.9±22.6 °C
Index of Refraction: 1.406
Molar Refractivity: 22.8±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.73
ACD/LogD (pH 5.5): -0.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.02
Polar Surface Area: 16 Å2
Polarizability: 9.0±0.5 10-24cm3
Surface Tension: 22.1±7.0 dyne/cm
Molar Volume: 92.9±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) = 0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 46.95 (Adapted Stein & Brown method)
 Melting Pt (deg C): -101.29 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 330 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.525e+004
 log Kow used: 0.68 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 7.7979e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.45E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.883E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.68 (KowWin est)
 Log Kaw used: -2.740 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.420
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7132
 Biowin2 (Non-Linear Model) : 0.8792
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0398 (weeks )
 Biowin4 (Primary Survey Model) : 3.7437 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5478
 Biowin6 (MITI Non-Linear Model): 0.7135
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7029
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 4.37E+004 Pa (328 mm Hg)
 Log Koa (Koawin est ): 3.420
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.86E-011 
 Octanol/air (Koa) model: 6.46E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.48E-009 
 Mackay model : 5.49E-009 
 Octanol/air (Koa) model: 5.17E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.4636 E-12 cm3/molecule-sec
 Half-Life = 3.088 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 37.057 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.98E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 38.21
 Log Koc: 1.582 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.68 (estimated)

 Volatilization from Water:
 Henry LC: 4.45E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 12.04 hours
 Half-Life from Model Lake : 202.5 hours (8.439 days)

 Removal In Wastewater Treatment:
 Total removal: 4.17 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.74 percent
 Total to Air: 2.35 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 8.01 74.1 1000 
 Water 44.6 360 1000 
 Soil 47.3 720 1000 
 Sediment 0.0854 3.24e+003 0 
 Persistence Time: 302 hr




 

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