4-Methyl-2,3-pentadienenitrile C6H7N structure

C6H7N structure
Molecular Formula C6H7N
Average mass 93.127 Da
Density 0.8±0.1 g/cm3
Boiling Point 164.7±7.0 °C at 760 mmHg
Flash Point 52.7±10.7 °C
Molar Refractivity 29.6±0.3 cm3
Polarizability 11.8±0.5 10-24cm3
Surface Tension 14.6±3.0 dyne/cm
Molar Volume 113.0±3.0 cm3

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

Density: 0.8±0.1 g/cm3
Boiling Point: 164.7±7.0 °C at 760 mmHg
Vapour Pressure: 1.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.1±3.0 kJ/mol
Flash Point: 52.7±10.7 °C
Index of Refraction: 1.438
Molar Refractivity: 29.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 13.16
ACD/KOC (pH 5.5): 220.18
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 13.16
ACD/KOC (pH 7.4): 220.18
Polar Surface Area: 24 Å2
Polarizability: 11.8±0.5 10-24cm3
Surface Tension: 14.6±3.0 dyne/cm
Molar Volume: 113.0±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) = 1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 167.32 (Adapted Stein & Brown method)
 Melting Pt (deg C): -39.64 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.78 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3135
 log Kow used: 1.55 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 19423 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.38E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.958E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.55 (KowWin est)
 Log Kaw used: -1.860 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.410
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0102
 Biowin2 (Non-Linear Model) : 0.9982
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9110 (weeks )
 Biowin4 (Primary Survey Model) : 3.6482 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5137
 Biowin6 (MITI Non-Linear Model): 0.5346
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6034
 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): 215 Pa (1.61 mm Hg)
 Log Koa (Koawin est ): 3.410
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.4E-008 
 Octanol/air (Koa) model: 6.31E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.05E-007 
 Mackay model : 1.12E-006 
 Octanol/air (Koa) model: 5.05E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 13.8720 E-12 cm3/molecule-sec
 Half-Life = 0.771 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.253 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.031688 E-17 cm3/molecule-sec
 Half-Life = 36.166 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 8.11E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 26.48
 Log Koc: 1.423 

 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 = 0.496 (BCF = 3.13)
 log Kow used: 1.55 (estimated)

 Volatilization from Water:
 Henry LC: 0.000338 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.656 hours
 Half-Life from Model Lake : 109.9 hours (4.579 days)

 Removal In Wastewater Treatment:
 Total removal: 15.17 percent
 Total biodegradation: 0.08 percent
 Total sludge adsorption: 1.68 percent
 Total to Air: 13.40 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 7.08 18.1 1000 
 Water 44 360 1000 
 Soil 48.8 720 1000 
 Sediment 0.107 3.24e+003 0 
 Persistence Time: 193 hr




 

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