ChemSpider 2D Image | 1-Isocyanatoethyl methacrylate | C7H9NO3

1-Isocyanatoethyl methacrylate

  • Molecular FormulaC7H9NO3
  • Average mass155.151 Da
  • Monoisotopic mass155.058243 Da
  • ChemSpider ID10607004

More details:






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

1-isocyanatoethyl 2-methylprop-2-enoate
1-Isocyanatoethyl methacrylate [ACD/IUPAC Name]
1-Isocyanatoethylmethacrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 2-methyl-, 1-isocyanatoethyl ester [ACD/Index Name]
Méthacrylate de 1-isocyanatoéthyle [French] [ACD/IUPAC Name]
Methacryloyloxyethyl isocyanate
ISOCYANATOETHYL METHACRYLATE
methacrylic acid isocyanatoethyl ester
30674-80-7 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 184.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.1±3.0 kJ/mol
Flash Point: 65.1±17.1 °C
Index of Refraction: 1.457
Molar Refractivity: 40.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.89
ACD/KOC (pH 5.5): 414.92
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 31.89
ACD/KOC (pH 7.4): 414.92
Polar Surface Area: 56 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 31.9±7.0 dyne/cm
Molar Volume: 148.3±7.0 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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  188.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.638  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2826
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10027 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.82E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.609E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -2.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8479
   Biowin2 (Non-Linear Model)     :   0.9925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9965  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8528  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5568
   Biowin6 (MITI Non-Linear Model):   0.6198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5359
 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):  77.5 Pa (0.581 mm Hg)
  Log Koa (Koawin est  ): 4.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.87E-008 
       Octanol/air (Koa) model:  5.56E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.4E-006 
       Mackay model           :  3.1E-006 
       Octanol/air (Koa) model:  4.45E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.3973 E-12 cm3/molecule-sec
      Half-Life =     0.500 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.999 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): 2.25E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  103
      Log Koc:  2.013 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.568 (BCF = 3.697)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.82E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       16.4  hours
    Half-Life from Model Lake :      283.4  hours   (11.81 days)

 Removal In Wastewater Treatment:
    Total removal:               4.51  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  percent
    Total to Air:                2.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.41            8.02         1000       
   Water     36.7            360          1000       
   Soil      61.8            720          1000       
   Sediment  0.0953          3.24e+003    0          
     Persistence Time: 330 hr




                    

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