Phenylhydrazine C6H8N2 structure

C6H8N2 structure
Molecular Formula C6H8N2
Average mass 108.141 Da
Density 1.1±0.1 g/cm3
Boiling Point 243.0±9.0 °C at 760 mmHg
Flash Point 115.4±22.3 °C
Molar Refractivity 34.8±0.3 cm3
Polarizability 13.8±0.5 10-24cm3
Surface Tension 50.0±3.0 dyne/cm
Molar Volume 96.1±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 243.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.0±3.0 kJ/mol
Flash Point: 115.4±22.3 °C
Index of Refraction: 1.644
Molar Refractivity: 34.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 3.50
ACD/KOC (pH 5.5): 74.49
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 5.59
ACD/KOC (pH 7.4): 119.02
Polar Surface Area: 38 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 96.1±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) = 0.79
 Log Kow (Exper. database match) = 1.25
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 201.23 (Adapted Stein & Brown method)
 Melting Pt (deg C): 25.20 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0385 (Mean VP of Antoine & Grain methods)
 MP (exp database): 19.6 deg C
 BP (exp database): 243.5 deg C
 VP (exp database): 2.60E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 9445
 log Kow used: 1.25 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.27e+005 mg/L (25 deg C)
 Exper. Ref: VALVANI,SC ET AL (1981)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L
 Wat Sol (Exper. database match) = 127000.00
 Exper. Ref: VALVANI,SC ET AL (1981)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.95E-009 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 4.42E-09 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.800E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.25 (exp database)
 Log Kaw used: -6.743 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 7.993
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8242
 Biowin2 (Non-Linear Model) : 0.9635
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9822 (weeks )
 Biowin4 (Primary Survey Model) : 3.6966 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0585
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5771
 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): 3.47 Pa (0.026 mm Hg)
 Log Koa (Koawin est ): 7.993
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.65E-007 
 Octanol/air (Koa) model: 2.42E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.13E-005 
 Mackay model : 6.92E-005 
 Octanol/air (Koa) model: 0.00193 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 42.6580 E-12 cm3/molecule-sec
 Half-Life = 0.251 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.009 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.02E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 86.53
 Log Koc: 1.937 

 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 = 0.263 (BCF = 1.83)
 log Kow used: 1.25 (expkow database)

 Volatilization from Water:
 Henry LC: 4.42E-009 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.377E+005 hours (5740 days)
 Half-Life from Model Lake : 1.503E+006 hours (6.262E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.92 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.83 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 0.0848 6.02 1000 
 Water 33.2 360 1000 
 Soil 66.7 720 1000 
 Sediment 0.071 3.24e+003 0 
 Persistence Time: 582 hr




 

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