Hydroquinone dipropionate C12H14O4 structure

Flashcard maker : Bettina Hugo

C12H14O4 structure
Molecular Formula C12H14O4
Average mass 222.237 Da
Density 1.1±0.1 g/cm3
Boiling Point 314.0±25.0 °C at 760 mmHg
Flash Point 152.6±21.6 °C
Molar Refractivity 58.2±0.3 cm3
Polarizability 23.1±0.5 10-24cm3
Surface Tension 37.7±3.0 dyne/cm
Molar Volume 197.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      112-114 °C Alfa Aesar
      113 °C Jean-Claude Bradley Open Melting Point Dataset 462
      112-114 °C Alfa Aesar B21972
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B21972
  • Gas Chromatography
    • Retention Index (Kovats):

      1639 (estimated with error: 47) NIST Spectra mainlib_341142

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

Density: 1.1±0.1 g/cm3
Boiling Point: 314.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.5±3.0 kJ/mol
Flash Point: 152.6±21.6 °C
Index of Refraction: 1.501
Molar Refractivity: 58.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 31.01
ACD/KOC (pH 5.5): 406.68
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.01
ACD/KOC (pH 7.4): 406.68
Polar Surface Area: 53 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 197.7±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) = 2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 282.13 (Adapted Stein & Brown method)
 Melting Pt (deg C): -1.74 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00501 (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 123.6
 log Kow used: 2.85 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 405.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.37E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.185E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.85 (KowWin est)
 Log Kaw used: -4.252 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.102
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9901
 Biowin2 (Non-Linear Model) : 0.9997
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9885 (weeks )
 Biowin4 (Primary Survey Model) : 3.9850 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8710
 Biowin6 (MITI Non-Linear Model): 0.9153
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6909
 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): 0.668 Pa (0.00501 mm Hg)
 Log Koa (Koawin est ): 7.102
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.49E-006 
 Octanol/air (Koa) model: 3.1E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000162 
 Mackay model : 0.000359 
 Octanol/air (Koa) model: 0.000248 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.3907 E-12 cm3/molecule-sec
 Half-Life = 4.474 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 53.688 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000261 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 118.6
 Log Koc: 2.074 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.793E+000 L/mol-sec
 Kb Half-Life at pH 8: 2.115 days 
 Kb Half-Life at pH 7: 21.152 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.494 (BCF = 31.16)
 log Kow used: 2.85 (estimated)

 Volatilization from Water:
 Henry LC: 1.37E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 638.6 hours (26.61 days)
 Half-Life from Model Lake : 7092 hours (295.5 days)

 Removal In Wastewater Treatment:
 Total removal: 4.67 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 4.48 percent
 Total to Air: 0.08 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.54 107 1000 
 Water 24.1 360 1000 
 Soil 72 720 1000 
 Sediment 0.306 3.24e+003 0 
 Persistence Time: 505 hr




 

Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

Get instant access to
all materials

Become a Member