2-Nitroacetophenone C8H7NO3 structure

C8H7NO3 structure
Molecular Formula C8H7NO3
Average mass 165.146 Da
Density 1.2±0.1 g/cm3
Boiling Point 298.6±23.0 °C at 760 mmHg
Flash Point 146.9±15.4 °C
Molar Refractivity 42.3±0.3 cm3
Polarizability 16.8±0.5 10-24cm3
Surface Tension 47.4±3.0 dyne/cm
Molar Volume 133.7±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 298.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.9±3.0 kJ/mol
Flash Point: 146.9±15.4 °C
Index of Refraction: 1.545
Molar Refractivity: 42.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 2.65
ACD/KOC (pH 5.5): 54.84
ACD/LogD (pH 7.4): -0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.59
Polar Surface Area: 63 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 133.7±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) = 1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 277.15 (Adapted Stein & Brown method)
 Melting Pt (deg C): 74.35 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00222 (Modified Grain method)
 Subcooled liquid VP: 0.00651 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): 760
 log Kow used: 1.80 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 11291 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.61E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.348E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.80 (KowWin est)
 Log Kaw used: -6.639 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.439
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8038
 Biowin2 (Non-Linear Model) : 0.8818
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8337 (weeks )
 Biowin4 (Primary Survey Model) : 3.5921 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4291
 Biowin6 (MITI Non-Linear Model): 0.4065
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2112
 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): 0.868 Pa (0.00651 mm Hg)
 Log Koa (Koawin est ): 8.439
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.46E-006 
 Octanol/air (Koa) model: 6.75E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000125 
 Mackay model : 0.000276 
 Octanol/air (Koa) model: 0.00537 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.9075 E-12 cm3/molecule-sec
 Half-Life = 5.607 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 67.289 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000201 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 59.43
 Log Koc: 1.774 

 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 = -0.151 (BCF = 0.7067)
 log Kow used: 1.80 (estimated)

 Volatilization from Water:
 Henry LC: 5.61E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.341E+005 hours (5588 days)
 Half-Life from Model Lake : 1.463E+006 hours (6.097E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 2.10 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.00 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 0.109 135 1000 
 Water 25.4 360 1000 
 Soil 74.5 720 1000 
 Sediment 0.0738 3.24e+003 0 
 Persistence Time: 678 hr




 

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2Nitroacetophenone C8H7NO3 structure

C8H7NO3 structure
Molecular Formula C8H7NO3
Average mass 165.146 Da
Density 1.2±0.1 g/cm3
Boiling Point 286.4±13.0 °C at 760 mmHg
Flash Point 137.8±12.6 °C
Molar Refractivity 42.8±0.3 cm3
Polarizability 17.0±0.5 10-24cm3
Surface Tension 47.1±3.0 dyne/cm
Molar Volume 132.8±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Brown solid Novochemy
      [NC-30544]
      yellow-green liquid or crystals Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 1600 mg kg-1, ORL-MUS LD50 800 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/36/37/39 Novochemy
      [NC-30544]
      22 Alfa Aesar A13208
      36 Alfa Aesar A13208
      36/37/38 Novochemy
      [NC-30544]
      36-60 Alfa Aesar A13208
      GHS07 Biosynth W-105443
      GHS07; GHS09 Novochemy
      [NC-30544]
      H302 Alfa Aesar A13208
      H302 Biosynth W-105443
      H332; H403 Novochemy
      [NC-30544]
      Harmful/Irritant SynQuest 4654-1-Z6, 64823
      IRRITANT Matrix Scientific 075900
      P264-P270-P301+P312-P330-P501a Alfa Aesar A13208
      P332+P313; P305+P351+P338 Novochemy
      [NC-30544]
      R20/21/22,R36/37/38 SynQuest 4654-1-Z6, 64823
      R52/53 Novochemy
      [NC-30544]
      S13,S20,S22,S23,S24/25,S26,S36/37/39,S45 SynQuest 4654-1-Z6, 64823
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A13208
      Warning Biosynth W-105443
      Warning Novochemy
      [NC-30544]
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A13208
  • Gas Chromatography
    • Retention Index (Kovats):

      1425 (estimated with error: 89) NIST Spectra mainlib_118821, replib_76033, replib_230241
      1361.3 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 160 C; CAS no: 577593; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Hassani, A.; Meklati, B.Y., Gas chromatographic behaviour of monosubstituted benzenes, benzaldehydes and acetophenones on OV polymethylphenyl-silicone stationary phases, Chromatographia, 33(5/6), 1992, 267-271.) NIST Spectra nist ri
      1456.5 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 5 m; Column type: Packed; Start T: 160 C; CAS no: 577593; Active phase: OV-3; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Hassani, A.; Meklati, B.Y., Gas chromatographic behaviour of monosubstituted benzenes, benzaldehydes and acetophenones on OV polymethylphenyl-silicone stationary phases, Chromatographia, 33(5/6), 1992, 267-271.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 286.4±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.6±3.0 kJ/mol
Flash Point: 137.8±12.6 °C
Index of Refraction: 1.558
Molar Refractivity: 42.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.28
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 7.61
ACD/KOC (pH 5.5): 148.81
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.61
ACD/KOC (pH 7.4): 148.81
Polar Surface Area: 63 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 132.8±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) = 1.49
 Log Kow (Exper. database match) = 1.28
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 277.14 (Adapted Stein & Brown method)
 Melting Pt (deg C): 70.93 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00606 (Modified Grain method)
 MP (exp database): 28.5 deg C
 BP (exp database): 178 @ 32 mm Hg deg C
 Subcooled liquid VP: 0.00651 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): 2130
 log Kow used: 1.28 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3398.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.87E-008 atm-m3/mole
 Group Method: 9.09E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.182E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.28 (exp database)
 Log Kaw used: -5.801 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.081
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3707
 Biowin2 (Non-Linear Model) : 0.0913
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6421 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4789 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1843
 Biowin6 (MITI Non-Linear Model): 0.0352
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2312
 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): 0.868 Pa (0.00651 mm Hg)
 Log Koa (Koawin est ): 7.081
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.46E-006 
 Octanol/air (Koa) model: 2.96E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000125 
 Mackay model : 0.000276 
 Octanol/air (Koa) model: 0.000237 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.2573 E-12 cm3/molecule-sec
 Half-Life = 41.568 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000201 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 54.39
 Log Koc: 1.735 

 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 = -0.554 (BCF = 0.279)
 log Kow used: 1.28 (expkow database)

 Volatilization from Water:
 Henry LC: 9.09E-008 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 8279 hours (344.9 days)
 Half-Life from Model Lake : 9.042E+004 hours (3767 days)

 Removal In Wastewater Treatment:
 Total removal: 1.93 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.83 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.956 998 1000 
 Water 38.4 900 1000 
 Soil 60.6 1.8e+003 1000 
 Sediment 0.0877 8.1e+003 0 
 Persistence Time: 986 hr




 

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