4-Nitrophenyl butyrate C10H11NO4 structure

C10H11NO4 structure
Molecular Formula C10H11NO4
Average mass 209.199 Da
Density 1.2±0.1 g/cm3
Boiling Point 323.2±25.0 °C at 760 mmHg
Flash Point 144.8±25.2 °C
Molar Refractivity 53.4±0.3 cm3
Polarizability 21.2±0.5 10-24cm3
Surface Tension 44.4±3.0 dyne/cm
Molar Volume 171.9±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-35321]
    • Safety:

      20/21/22 Novochemy
      [NC-35321]
      20/21/36/37/39 Novochemy
      [NC-35321]
      GHS07 Biosynth W-202126
      GHS07; GHS09 Novochemy
      [NC-35321]
      H317 Biosynth W-202126
      H332; H403 Novochemy
      [NC-35321]
      P280 Biosynth W-202126
      P301+P310; P337+P313 Novochemy
      [NC-35321]
      R52/53 Novochemy
      [NC-35321]
      Warning Biosynth W-202126
      Warning Novochemy
      [NC-35321]
  • Gas Chromatography
    • Retention Index (Linear):

      1619 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: .19 mm; Column length: 30 m; Column type: Capillary; Description: 50 C to 120 C at 5 C/min; 120 C to 290 C at 12 C/min; CAS no: 2635849; Active phase: 5 % Phenyl methyl siloxane; Data type: Linear RI; Authors: Zaikin, V.G., Personal Communication: Retention indices measured during the period 2001 to 2003, 2003.) 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: 323.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.5±3.0 kJ/mol
Flash Point: 144.8±25.2 °C
Index of Refraction: 1.534
Molar Refractivity: 53.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.43
ACD/KOC (pH 5.5): 429.11
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.43
ACD/KOC (pH 7.4): 429.11
Polar Surface Area: 72 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 171.9±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) = 2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 311.66 (Adapted Stein & Brown method)
 Melting Pt (deg C): 89.78 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000249 (Modified Grain method)
 Subcooled liquid VP: 0.00105 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): 145.5
 log Kow used: 2.39 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 24 mg/L (25 deg C)
 Exper. Ref: BEILSTEIN

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 136.57 mg/L
 Wat Sol (Exper. database match) = 24.00
 Exper. Ref: BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.51E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.711E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.39 (KowWin est)
 Log Kaw used: -4.734 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.124
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5171
 Biowin2 (Non-Linear Model) : 0.8333
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7075 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6665 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3780
 Biowin6 (MITI Non-Linear Model): 0.1079
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3846
 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): 0.14 Pa (0.00105 mm Hg)
 Log Koa (Koawin est ): 7.124
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.14E-005 
 Octanol/air (Koa) model: 3.27E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000773 
 Mackay model : 0.00171 
 Octanol/air (Koa) model: 0.000261 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.9236 E-12 cm3/molecule-sec
 Half-Life = 5.561 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 66.726 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00124 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 297.9
 Log Koc: 2.474 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 6.393E+000 L/mol-sec
 Kb Half-Life at pH 8: 1.255 days 
 Kb Half-Life at pH 7: 12.548 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.140 (BCF = 13.81)
 log Kow used: 2.39 (estimated)

 Volatilization from Water:
 Henry LC: 4.51E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1879 hours (78.3 days)
 Half-Life from Model Lake : 2.062E+004 hours (859.2 days)

 Removal In Wastewater Treatment:
 Total removal: 2.84 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.72 percent
 Total to Air: 0.03 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.46 133 1000 
 Water 21.8 900 1000 
 Soil 76.6 1.8e+003 1000 
 Sediment 0.147 8.1e+003 0 
 Persistence Time: 1.11e+003 hr




 

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