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ChemSpider 2D Image | UD3483000 | C7H10O2

UD3483000

  • Molecular FormulaC7H10O2
  • Average mass126.153 Da
  • Monoisotopic mass126.068077 Da
  • ChemSpider ID7003

More details:






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

1UY1&VO2U1 [WLN]
202-473-0 [EINECS]
2-Methyl-2-propenoic acid 2-propenyl ester
2-Propenoic acid, 2-methyl-, 2-propen-1-yl ester [ACD/Index Name]
96-05-9 [RN]
Allyl methacrylate [ACD/IUPAC Name]
Allylmethacrylat [German] [ACD/IUPAC Name]
Méthacrylate d'allyle [French] [ACD/IUPAC Name]
Methacrylic acid, allyl ester (8CI)
MFCD00008592 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

G2IG50653Z [DBID]
234931_ALDRICH [DBID]
64079_FLUKA [DBID]
AI3-37827 [DBID]
BRN 1747406 [DBID]
HSDB 5297 [DBID]
NSC 18597 [DBID]
NSC18597 [DBID]
UNII:G2IG50653Z [DBID]
UNII-G2IG50653Z [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      10-21/22-23-50 Alfa Aesar L12993
      36/37-45-61 Alfa Aesar L12993
      6.1 Alfa Aesar L12993
      Danger Alfa Aesar L12993
      H311-H330-H226-H400-H302 Alfa Aesar L12993
      HARMFUL TO THE ENVIRONMENT / TOXIC Alfa Aesar L12993
      P210-P303+P361+P353-P304+P340-P320-P330-P361-P405-P501a Alfa Aesar L12993
  • Gas Chromatography
    • Retention Index (Kovats):

      842 (estimated with error: 47) NIST Spectra mainlib_107443, replib_118228, replib_229264
    • Retention Index (Normal Alkane):

      849 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; CAS no: 96059; Active phase: OV-1; Carrier gas: H2; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Guan, Y.; Zheng, P.; Zhou, L., Prediction, optimization of separation, and identification of unknown compounds in capillary gas chromatography, J. Hi. Res. Chromatogr., 15, 1992, 18-23.) NIST Spectra nist ri
      1188 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (3 min) ^ 2 0C/min -> 150 0C ^ 4 0C/min -> 200 0C; CAS no: 96059; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kim. J.H.; Ahn, H.J.; Yook, H.S.; Kim, K.S.; Rhee, M.S.; Ryu, G.H.; Byun, M.W., Color, flavor, and sensory characteristics of gamma-irradiated salted and fermented anchovy sauce, Radiation Phys. Chem., 69, 2004, 179-187.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 138.6±0.0 °C at 760 mmHg
Vapour Pressure: 6.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.6±3.0 kJ/mol
Flash Point: 33.9±0.0 °C
Index of Refraction: 1.430
Molar Refractivity: 35.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 19.27
ACD/KOC (pH 5.5): 289.26
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 19.27
ACD/KOC (pH 7.4): 289.26
Polar Surface Area: 26 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 25.7±3.0 dyne/cm
Molar Volume: 137.6±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  138.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -56.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.67  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  60 @ 43 mm Hg deg C
    VP  (exp database):  5.77E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1470
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2402.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-004  atm-m3/mole
   Group Method:   4.06E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.532E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -2.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.230
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8617
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0606  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8947  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7613
   Biowin6 (MITI Non-Linear Model):   0.8723
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5867
 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):  769 Pa (5.77 mm Hg)
  Log Koa (Koawin est  ): 4.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.9E-009 
       Octanol/air (Koa) model:  4.17E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.41E-007 
       Mackay model           :  3.12E-007 
       Octanol/air (Koa) model:  3.33E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.9204 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.795 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.337500 E-17 cm3/molecule-sec
      Half-Life =     0.490 Days (at 7E11 mol/cm3)
      Half-Life =     11.766 Hrs
   Fraction sorbed to airborne particulates (phi): 2.26E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.48
      Log Koc:  1.538 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.219E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.382  years  
  Kb Half-Life at pH 7:      23.823  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.933 (BCF = 8.572)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.000406 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.766  hours
    Half-Life from Model Lake :      124.4  hours   (5.181 days)

 Removal In Wastewater Treatment:
    Total removal:              17.46  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     2.01  percent
    Total to Air:               15.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.36            3.79         1000       
   Water     33.8            360          1000       
   Soil      64.7            720          1000       
   Sediment  0.137           3.24e+003    0          
     Persistence Time: 236 hr




                    

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