ChemSpider 2D Image | 969853 | C5H8O3

969853

  • Molecular FormulaC5H8O3
  • Average mass116.115 Da
  • Monoisotopic mass116.047340 Da
  • ChemSpider ID12612

More details:






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

212-454-9 [EINECS]
25GT92NY0C
2-Hydroxyethyl acrylate [ACD/IUPAC Name]
2-hydroxyethyl prop-2-enoate
2-Hydroxyethyl-acrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 2-hydroxyethyl ester [ACD/Index Name]
818-61-1 [RN]
969853
Acrylate de 2-hydroxyéthyle [French] [ACD/IUPAC Name]
Ethylene glycol monoacrylate
More...

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

01791_FLUKA [DBID]
292818_ALDRICH [DBID]
BRN 0969853 [DBID]
CCRIS 3431 [DBID]
HSDB 1123 [DBID]
NCGC00090958-01 [DBID]
ZINC01850233 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 196.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 50.3±6.0 kJ/mol
Flash Point: 98.3±0.0 °C
Index of Refraction: 1.440
Molar Refractivity: 28.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.05
ACD/LogD (pH 5.5): -0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.50
ACD/LogD (pH 7.4): -0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.50
Polar Surface Area: 47 Å2
Polarizability: 11.2±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 107.2±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) =  -0.25
    Log Kow (Exper. database match) =  -0.21
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  184.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.126  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  191 deg C
    VP  (exp database):  5.23E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.069e+005
       log Kow used: -0.21 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  ULLMANN A21:159

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7462e+005 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  ULLMANN A21:159

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.49E-009  atm-m3/mole
   Group Method:   7.22E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.798E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.21  (exp database)
  Log Kaw used:  -6.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.526
      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)    :   0.9890
   Biowin6 (MITI Non-Linear Model):   0.9726
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9721
 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):  6.97 Pa (0.0523 mm Hg)
  Log Koa (Koawin est  ): 6.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.3E-007 
       Octanol/air (Koa) model:  8.24E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.55E-005 
       Mackay model           :  3.44E-005 
       Octanol/air (Koa) model:  6.59E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.2040 E-12 cm3/molecule-sec
      Half-Life =     0.703 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.442 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): 2.5E-005 (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 :  2.440E-002  L/mol-sec
  Kb Half-Life at pH 8:     328.762  days   
  Kb Half-Life at pH 7:       9.001  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.21 (expkow database)

 Volatilization from Water:
    Henry LC:  7.22E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.738E+005  hours   (3.641E+004 days)
    Half-Life from Model Lake : 9.533E+006  hours   (3.972E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0168          15.2         1000       
   Water     38.8            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 577 hr




                    

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