3-nitroacetanilide C8H8N2O3 structure – Flashcards

Flashcard maker : Roman Peck

Molecular Formula C8H8N2O3
Average mass 180.161 Da
Density 1.3±0.1 g/cm3
Boiling Point 379.0±25.0 °C at 760 mmHg
Flash Point 183.0±23.2 °C
Molar Refractivity 47.1±0.3 cm3
Polarizability 18.7±0.5 10-24cm3
Surface Tension 55.4±3.0 dyne/cm
Molar Volume 134.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      152 °C TCI N0106
      151-153 °C Alfa Aesar
      150-155 °C Merck Millipore 2565, 814647
      155 °C Jean-Claude Bradley Open Melting Point Dataset 17489
      152 °C Jean-Claude Bradley Open Melting Point Dataset 4133
      151-153 °C Alfa Aesar B22062
    • Experimental LogP:

      1.47 Vitas-M STK257092, STK257092
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      152 °C TCI
      152 °C TCI N0106
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar B22062
      36/37/38 Alfa Aesar B22062
      H315-H319-H335 Alfa Aesar B22062
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B22062
      Warning Alfa Aesar B22062
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B22062
  • Gas Chromatography
    • Retention Index (Kovats):

      1689 (estimated with error: 83) NIST Spectra mainlib_229969, replib_7480

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

Density: 1.3±0.1 g/cm3
Boiling Point: 379.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.7±3.0 kJ/mol
Flash Point: 183.0±23.2 °C
Index of Refraction: 1.618
Molar Refractivity: 47.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 6.36
ACD/KOC (pH 5.5): 130.89
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 6.36
ACD/KOC (pH 7.4): 130.89
Polar Surface Area: 75 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 134.4±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) = 1.64
 Log Kow (Exper. database match) = 1.47
 Exper. Ref: Nakagawa,Y et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 361.62 (Adapted Stein & Brown method)
 Melting Pt (deg C): 138.60 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.28E-006 (Modified Grain method)
 MP (exp database): 155 deg C
 BP (exp database): 100 @ 0.007 mm Hg deg C
 Subcooled liquid VP: 6.98E-005 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): 1244
 log Kow used: 1.47 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3990.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.44E-011 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.250E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.47 (exp database)
 Log Kaw used: -9.001 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.471
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5669
 Biowin2 (Non-Linear Model) : 0.6532
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5772 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6849 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1485
 Biowin6 (MITI Non-Linear Model): 0.0243
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4071
 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): 0.00931 Pa (6.98E-005 mm Hg)
 Log Koa (Koawin est ): 10.471
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000322 
 Octanol/air (Koa) model: 0.00726 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0115 
 Mackay model : 0.0251 
 Octanol/air (Koa) model: 0.367 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.1869 E-12 cm3/molecule-sec
 Half-Life = 9.012 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 108.138 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0183 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 43.95
 Log Koc: 1.643 

 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 = 0.432 (BCF = 2.703)
 log Kow used: 1.47 (expkow database)

 Volatilization from Water:
 Henry LC: 2.44E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.221E+007 hours (1.342E+006 days)
 Half-Life from Model Lake : 3.514E+008 hours (1.464E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 1.96 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.87 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 0.000288 216 1000 
 Water 33.5 900 1000 
 Soil 66.4 1.8e+003 1000 
 Sediment 0.0832 8.1e+003 0 
 Persistence Time: 1.18e+003 hr




 

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