4-Phenoxyaniline C12H11NO structure

C12H11NO structure
Molecular Formula C12H11NO
Average mass 185.222 Da
Density 1.1±0.1 g/cm3
Boiling Point 320.0±25.0 °C at 760 mmHg
Flash Point 155.8±16.4 °C
Molar Refractivity 56.9±0.3 cm3
Polarizability 22.6±0.5 10-24cm3
Surface Tension 46.7±3.0 dyne/cm
Molar Volume 162.3±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
    • Safety:

      20/21/22 Novochemy
      20/21/36/37/39 Novochemy
      22-36-43-68-50/53 Alfa Aesar A16048
      24-26-36/37-60-61 Alfa Aesar A16048
      9 Alfa Aesar A16048
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A16048
      GHS07 Biosynth W-108213
      GHS07; GHS09 Novochemy
      H302; H315; H317; H319; H335 Biosynth W-108213
      H332; H403 Novochemy
      H341-H400-H410-H302-H319-H317 Alfa Aesar A16048
      Harmful/Irritant/Light Sensitive/Keep Cold SynQuest 4630-1-07
      Harmful/Irritant/Mutagenic/Air Sensitive/Light Sensitive/Keep Cold/Store under Argon SynQuest 4630-1-07
      IRRITANT Matrix Scientific 022431
      P261; P280; P305+P351+P338 Biosynth W-108213
      P261-P280-P281-P305+P351+P338-P405-P501a Alfa Aesar A16048
      P332+P313; P305+P351+P338 Novochemy
      R52/53 Novochemy
      Warning Alfa Aesar A16048
      Warning Biosynth W-108213
      Warning Novochemy
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A16048
  • Gas Chromatography

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

Density: 1.1±0.1 g/cm3
Boiling Point: 320.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.2±3.0 kJ/mol
Flash Point: 155.8±16.4 °C
Index of Refraction: 1.619
Molar Refractivity: 56.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 47.15
ACD/KOC (pH 5.5): 524.04
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 55.38
ACD/KOC (pH 7.4): 615.50
Polar Surface Area: 35 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 162.3±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) = 3.13
 Log Kow (Exper. database match) = 2.96
 Exper. Ref: Debnath,AK et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 323.92 (Adapted Stein & Brown method)
 Melting Pt (deg C): 91.21 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000151 (Modified Grain method)
 MP (exp database): 83 deg C
 Subcooled liquid VP: 0.000543 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): 154
 log Kow used: 2.96 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 293.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.16E-008 atm-m3/mole
 Group Method: 1.14E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.390E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.96 (exp database)
 Log Kaw used: -5.769 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.729
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6856
 Biowin2 (Non-Linear Model) : 0.9255
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6188 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5541 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2726
 Biowin6 (MITI Non-Linear Model): 0.1619
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0956
 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): 0.0724 Pa (0.000543 mm Hg)
 Log Koa (Koawin est ): 8.729
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.14E-005 
 Octanol/air (Koa) model: 0.000132 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00149 
 Mackay model : 0.0033 
 Octanol/air (Koa) model: 0.0104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 112.5669 E-12 cm3/molecule-sec
 Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.140 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0024 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 695.2
 Log Koc: 2.842 

 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 = 1.579 (BCF = 37.95)
 log Kow used: 2.96 (expkow database)

 Volatilization from Water:
 Henry LC: 1.14E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 6991 hours (291.3 days)
 Half-Life from Model Lake : 7.638E+004 hours (3183 days)

 Removal In Wastewater Treatment:
 Total removal: 5.37 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 5.24 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 0.0943 2.28 1000 
 Water 19.1 900 1000 
 Soil 80.4 1.8e+003 1000 
 Sediment 0.399 8.1e+003 0 
 Persistence Time: 1.06e+003 hr


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