tert-butylhydrazine C4H12N2 structure

C4H12N2 structure
Molecular Formula C4H12N2
Average mass 88.151 Da
Density 0.8±0.1 g/cm3
Boiling Point 135.0±9.0 °C at 760 mmHg
Flash Point 35.8±22.3 °C
Molar Refractivity 27.7±0.3 cm3
Polarizability 11.0±0.5 10-24cm3
Surface Tension 26.7±3.0 dyne/cm
Molar Volume 107.1±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      776 (estimated with error: 83) NIST Spectra mainlib_236594, replib_668
    • Retention Index (Normal Alkane):

      736 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 32064678; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) 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: 135.0±9.0 °C at 760 mmHg
Vapour Pressure: 7.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.2±3.0 kJ/mol
Flash Point: 35.8±22.3 °C
Index of Refraction: 1.430
Molar Refractivity: 27.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.18
ACD/LogD (pH 5.5): -2.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 38 Å2
Polarizability: 11.0±0.5 10-24cm3
Surface Tension: 26.7±3.0 dyne/cm
Molar Volume: 107.1±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) = 0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 108.65 (Adapted Stein & Brown method)
 Melting Pt (deg C): -25.10 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 25.8 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 6.189e+004
 log Kow used: 0.36 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.40E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.835E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.36 (KowWin est)
 Log Kaw used: -5.519 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.879
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5216
 Biowin2 (Non-Linear Model) : 0.5084
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7922 (weeks )
 Biowin4 (Primary Survey Model) : 3.5671 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1458
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2631
 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): 3.24E+003 Pa (24.3 mm Hg)
 Log Koa (Koawin est ): 5.879
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.26E-010 
 Octanol/air (Koa) model: 1.86E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.34E-008 
 Mackay model : 7.41E-008 
 Octanol/air (Koa) model: 1.49E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 63.5018 E-12 cm3/molecule-sec
 Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.021 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.38E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 72.59
 Log Koc: 1.861 

 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: 0.36 (estimated)

 Volatilization from Water:
 Henry LC: 7.4E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7429 hours (309.6 days)
 Half-Life from Model Lake : 8.113E+004 hours (3380 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 0.425 4.04 1000 
 Water 44.7 360 1000 
 Soil 54.7 720 1000 
 Sediment 0.0836 3.24e+003 0 
 Persistence Time: 384 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 108.65 (Adapted Stein & Brown method)
 Melting Pt (deg C): -25.10 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 25.8 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 6.189e+004
 log Kow used: 0.36 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.40E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.835E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.36 (KowWin est)
 Log Kaw used: -5.519 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.879
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5216
 Biowin2 (Non-Linear Model) : 0.5084
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7922 (weeks )
 Biowin4 (Primary Survey Model) : 3.5671 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1458
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2631
 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): 3.24E+003 Pa (24.3 mm Hg)
 Log Koa (Koawin est ): 5.879
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.26E-010 
 Octanol/air (Koa) model: 1.86E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.34E-008 
 Mackay model : 7.41E-008 
 Octanol/air (Koa) model: 1.49E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 63.5018 E-12 cm3/molecule-sec
 Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.021 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.38E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 72.59
 Log Koc: 1.861 

 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: 0.36 (estimated)

 Volatilization from Water:
 Henry LC: 7.4E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7429 hours (309.6 days)
 Half-Life from Model Lake : 8.113E+004 hours (3380 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 0.425 4.04 1000 
 Water 44.7 360 1000 
 Soil 54.7 720 1000 
 Sediment 0.0836 3.24e+003 0 
 Persistence Time: 384 hr




 

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