(benzylamino)methanone C8H8NO structure – Flashcards

Flashcard maker : Kaitlynn Baldwin

C8H8NO structure
Molecular Formula C8H8NO
Average mass Da
Density
Boiling Point 324.9±21.0 °C at 760 mmHg
Flash Point 187.0±7.0 °C
Molar Refractivity
Polarizability
Surface Tension
Molar Volume
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density:
Boiling Point: 324.9±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.7±3.0 kJ/mol
Flash Point: 187.0±7.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.18
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 7.53
ACD/KOC (pH 5.5): 147.60
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.53
ACD/KOC (pH 7.4): 147.60
Polar Surface Area: 29 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 302.14 (Adapted Stein & Brown method)
 Melting Pt (deg C): 87.89 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000433 (Modified Grain method)
 Subcooled liquid VP: 0.00174 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): 2.898e+004
 log Kow used: 0.56 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 58399 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.71E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.657E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.56 (KowWin est)
 Log Kaw used: -6.955 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.515
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0214
 Biowin2 (Non-Linear Model) : 0.9962
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8683 (weeks )
 Biowin4 (Primary Survey Model) : 3.8630 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4220
 Biowin6 (MITI Non-Linear Model): 0.4964
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0019
 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): 0.232 Pa (0.00174 mm Hg)
 Log Koa (Koawin est ): 7.515
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.29E-005 
 Octanol/air (Koa) model: 8.04E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000467 
 Mackay model : 0.00103 
 Octanol/air (Koa) model: 0.000642 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 19.0313 E-12 cm3/molecule-sec
 Half-Life = 0.562 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.744 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00075 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 83.5
 Log Koc: 1.922 

 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: 0.56 (estimated)

 Volatilization from Water:
 Henry LC: 2.71E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.512E+005 hours (1.047E+004 days)
 Half-Life from Model Lake : 2.74E+006 hours (1.142E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 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 0.0603 13.5 1000 
 Water 37.5 360 1000 
 Soil 62.4 720 1000 
 Sediment 0.071 3.24e+003 0 
 Persistence Time: 577 hr




 

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