ChemSpider 2D Image | 2-Isocyanatoethyl methacrylate | C7H9NO3

2-Isocyanatoethyl methacrylate

  • Molecular FormulaC7H9NO3
  • Average mass155.151 Da
  • Monoisotopic mass155.058243 Da
  • ChemSpider ID32592

More details:






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

250-284-7 [EINECS]
2-Isocyanatoethyl methacrylate [ACD/IUPAC Name]
2-Isocyanatoethylmethacrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 2-methyl-, 2-isocyanatoethyl ester [ACD/Index Name]
30674-80-7 [RN]
Méthacrylate de 2-isocyanatoéthyle [French] [ACD/IUPAC Name]
[30674-80-7]
120-93-4 [RN]
2-(Methacryloyloxy)ethyl isocyanate
2-(Methacryloyloxy)ethyl isocyanate; IEM
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

828DBI7X91 [DBID]
477060_ALDRICH [DBID]
BRN 1768533 [DBID]
HSDB 6350 [DBID]
MFCD00080536 [DBID]
UNII:828DBI7X91 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 218.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.5±3.0 kJ/mol
Flash Point: 92.5±17.1 °C
Index of Refraction: 1.456
Molar Refractivity: 40.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 24.97
ACD/KOC (pH 5.5): 348.22
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 24.97
ACD/KOC (pH 7.4): 348.22
Polar Surface Area: 56 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 33.9±7.0 dyne/cm
Molar Volume: 149.2±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.35  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2445
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5983.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.922E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -4.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.725
      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)    :   0.7059
   Biowin6 (MITI Non-Linear Model):   0.8066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8333
 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):  42.7 Pa (0.32 mm Hg)
  Log Koa (Koawin est  ): 5.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.03E-008 
       Octanol/air (Koa) model:  1.3E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.54E-006 
       Mackay model           :  5.62E-006 
       Octanol/air (Koa) model:  1.04E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.1129 E-12 cm3/molecule-sec
      Half-Life =     0.507 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.079 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): 4.08E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  117.3
      Log Koc:  2.069 

 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 = 0.624 (BCF = 4.211)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      302.6  hours   (12.61 days)
    Half-Life from Model Lake :       3406  hours   (141.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.923           8.09         1000       
   Water     35.4            360          1000       
   Soil      63.6            720          1000       
   Sediment  0.0966          3.24e+003    0          
     Persistence Time: 395 hr




                    

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