ChemSpider 2D Image | Hydroxymethyl methacrylate | C5H8O3

Hydroxymethyl methacrylate

  • Molecular FormulaC5H8O3
  • Average mass116.115 Da
  • Monoisotopic mass116.047340 Da
  • ChemSpider ID80421

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Propenoic acid, 2-methyl-, hydroxymethyl ester [ACD/Index Name]
Hydroxymethyl methacrylate [ACD/IUPAC Name]
Hydroxymethylmethacrylat [German] [ACD/IUPAC Name]
Méthacrylate d'hydroxyméthyle [French] [ACD/IUPAC Name]
21982-30-9 [RN]
2247-46-3 [RN]
HYDROXYMETHYL 2-METHYLPROP-2-ENOATE
hydroxymethylmethacrylate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 167.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.7 mmHg at 25°C
Enthalpy of Vaporization: 47.0±6.0 kJ/mol
Flash Point: 63.7±15.4 °C
Index of Refraction: 1.438
Molar Refractivity: 28.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.55
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.27
ACD/KOC (pH 5.5): 41.21
ACD/LogD (pH 7.4): 0.44
ACD/BCF (pH 7.4): 1.27
ACD/KOC (pH 7.4): 41.21
Polar Surface Area: 47 Å2
Polarizability: 11.1±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 107.0±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) =  -0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  178.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -24.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.266  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.87e+005
       log Kow used: -0.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1565e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.30E-009  atm-m3/mole
   Group Method:   8.68E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.345E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.19  (KowWin est)
  Log Kaw used:  -6.664  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0252
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2427  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0386  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9338
   Biowin6 (MITI Non-Linear Model):   0.9581
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9401
 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):  31.5 Pa (0.236 mm Hg)
  Log Koa (Koawin est  ): 6.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53E-008 
       Octanol/air (Koa) model:  7.31E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.44E-006 
       Mackay model           :  7.63E-006 
       Octanol/air (Koa) model:  5.85E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.4964 E-12 cm3/molecule-sec
      Half-Life =     0.455 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.463 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 5.54E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.882E-002  L/mol-sec
  Kb Half-Life at pH 8:      90.320  days   
  Kb Half-Life at pH 7:       2.473  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.19 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        728  hours   (30.33 days)
    Half-Life from Model Lake :       8032  hours   (334.7 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1               7.52         1000       
   Water     47.6            360          1000       
   Soil      51.3            720          1000       
   Sediment  0.0876          3.24e+003    0          
     Persistence Time: 344 hr

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