4-Hydroxybutyl acrylate C7H12O3 structure

C7H12O3 structure
Molecular Formula C7H12O3
Average mass 144.168 Da
Density 1.0±0.1 g/cm3
Boiling Point 298.1±0.0 °C at 760 mmHg
Flash Point 86.6±15.4 °C
Molar Refractivity 37.5±0.3 cm3
Polarizability 14.9±0.5 10-24cm3
Surface Tension 35.1±3.0 dyne/cm
Molar Volume 140.2±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-37-57 Alfa Aesar L11097
      36/37/38-51/53 Alfa Aesar L11097
      9 Alfa Aesar L11097
      H315-H319-H335-H411 Alfa Aesar L11097
      IRRITANT Alfa Aesar L11097
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L11097
      Warning Alfa Aesar L11097
      WARNING: Irritates lungs, eyes, skin Alfa Aesar L11097
  • Gas Chromatography
    • Retention Index (Kovats):

      1117 (estimated with error: 89) NIST Spectra mainlib_343632, replib_221519, replib_239286
    • Retention Index (Normal Alkane):

      1182 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 320 C; End time: 10 min; Start time: 3 min; CAS no: 2478106; Active phase: MDN-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Yoo, S.J.; Pace, G.V.; Khoo, B.K.; Lech, J.; Hartman, T.G., Mass spectrometry and gas chromatographic retention indices of selected UV/EB-Curable monomers and photoinitiators commonly used in food packaging print and coating formulations, RAD Tech. Report, , 2004, 60-68.) NIST Spectra nist ri
    • Retention Index (Linear):

      1182 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 320 C; End time: 10 min; Start time: 3 min; CAS no: 2478106; Active phase: MDN-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Yoo, S.J.; Pace, G.V.; Khoo, B.K.; Lech, J.; Hartman, T.G., Mass Spectrometry and Gas Chromatographic Retention Indices of Selected UV/EB-Curable Monomers and Photoinitiators Commonly Used in Food Packaging Print and Coating Formulations, Radtech Report, Radtech Report; Technical Paper, 2004, 8.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 298.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 62.4±6.0 kJ/mol
Flash Point: 86.6±15.4 °C
Index of Refraction: 1.448
Molar Refractivity: 37.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.68
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.52
ACD/KOC (pH 5.5): 46.96
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.52
ACD/KOC (pH 7.4): 46.96
Polar Surface Area: 47 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 140.2±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) = 0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 223.51 (Adapted Stein & Brown method)
 Melting Pt (deg C): 6.86 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0175 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 6.117e+004
 log Kow used: 0.74 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 39222 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.91E-009 atm-m3/mole
 Group Method: 1.44E-009 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.427E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.74 (KowWin est)
 Log Kaw used: -6.490 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.230
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0118
 Biowin2 (Non-Linear Model) : 0.9979
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1807 (weeks )
 Biowin4 (Primary Survey Model) : 3.9981 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 1.0043
 Biowin6 (MITI Non-Linear Model): 0.9739
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.0241
 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): 2.15 Pa (0.0161 mm Hg)
 Log Koa (Koawin est ): 7.230
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.4E-006 
 Octanol/air (Koa) model: 4.17E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.05E-005 
 Mackay model : 0.000112 
 Octanol/air (Koa) model: 0.000333 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 18.0301 E-12 cm3/molecule-sec
 Half-Life = 0.593 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.119 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
 Half-Life = 6.549 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 8.11E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.071E-002 L/mol-sec
 Kb Half-Life at pH 8: 1.061 years 
 Kb Half-Life at pH 7: 10.607 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 0.74 (estimated)

 Volatilization from Water:
 Henry LC: 1.44E-009 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 4.882E+005 hours (2.034E+004 days)
 Half-Life from Model Lake : 5.326E+006 hours (2.219E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.87 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.78 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 0.0322 13.1 1000 
 Water 36.5 360 1000 
 Soil 63.4 720 1000 
 Sediment 0.0703 3.24e+003 0 
 Persistence Time: 589 hr




 

Click to predict properties on the Chemicalize site

x

Hi!
I'm Larry

Hi there, would you like to get such a paper? How about receiving a customized one?

Check it out