4-(Heptyloxy)benzoic acid C14H20O3 structure

C14H20O3 structure
Molecular Formula C14H20O3
Average mass 236.307 Da
Density 1.0±0.1 g/cm3
Boiling Point 361.8±15.0 °C at 760 mmHg
Flash Point 130.3±13.9 °C
Molar Refractivity 67.7±0.3 cm3
Polarizability 26.8±0.5 10-24cm3
Surface Tension 39.7±3.0 dyne/cm
Molar Volume 225.0±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-33605]
    • Safety:

      20/21/22 Novochemy
      [NC-33605]
      20/21/36/37/39 Novochemy
      [NC-33605]
      26-37-60 Alfa Aesar A14059
      36/37/38 Alfa Aesar A14059
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A14059
      GHS07; GHS09 Novochemy
      [NC-33605]
      H315-H319-H335 Alfa Aesar A14059
      H332; H403 Novochemy
      [NC-33605]
      IRRITANT Matrix Scientific 037866
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A14059
      P301+P310; P337+P313 Novochemy
      [NC-33605]
      R52/53 Novochemy
      [NC-33605]
      Warning Alfa Aesar A14059
      Warning Novochemy
      [NC-33605]
  • Gas Chromatography

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

Density: 1.0±0.1 g/cm3
Boiling Point: 361.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 130.3±13.9 °C
Index of Refraction: 1.513
Molar Refractivity: 67.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.15
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 314.22
ACD/KOC (pH 5.5): 1074.39
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 6.79
ACD/KOC (pH 7.4): 23.21
Polar Surface Area: 47 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 225.0±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) = 4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 362.21 (Adapted Stein & Brown method)
 Melting Pt (deg C): 122.41 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.27E-006 (Modified Grain method)
 Subcooled liquid VP: 6.76E-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): 1.832
 log Kow used: 4.90 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.81419 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.51E-008 atm-m3/mole
 Group Method: 2.81E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.234E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.90 (KowWin est)
 Log Kaw used: -5.843 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.743
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0522
 Biowin2 (Non-Linear Model) : 0.9979
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0050 (weeks )
 Biowin4 (Primary Survey Model) : 3.8607 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9111
 Biowin6 (MITI Non-Linear Model): 0.9274
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6566
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.00901 Pa (6.76E-005 mm Hg)
 Log Koa (Koawin est ): 10.743
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000333 
 Octanol/air (Koa) model: 0.0136 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0119 
 Mackay model : 0.0259 
 Octanol/air (Koa) model: 0.521 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 25.0662 E-12 cm3/molecule-sec
 Half-Life = 0.427 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.121 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0189 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 406.1
 Log Koc: 2.609 

 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: 4.90 (estimated)

 Volatilization from Water:
 Henry LC: 2.81E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3205 hours (133.5 days)
 Half-Life from Model Lake : 3.509E+004 hours (1462 days)

 Removal In Wastewater Treatment:
 Total removal: 74.29 percent
 Total biodegradation: 0.65 percent
 Total sludge adsorption: 73.63 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 0.642 10.2 1000 
 Water 18.2 360 1000 
 Soil 64.4 720 1000 
 Sediment 16.8 3.24e+003 0 
 Persistence Time: 592 hr




 

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