ChemSpider 2D Image | Methyl 2-isocyanatobenzoate | C9H7NO3

Methyl 2-isocyanatobenzoate

  • Molecular FormulaC9H7NO3
  • Average mass177.157 Da
  • Monoisotopic mass177.042587 Da
  • ChemSpider ID453137

More details:

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

1793-07-3 [RN]
2-Carbomethoxyphenyl isocyanate
2-Isocyanatobenzoate de méthyle [French] [ACD/IUPAC Name]
2-Methoxycarbonylphenyl isocyanate
Benzoic acid, 2-isocyanato-, methyl ester [ACD/Index Name]
Methyl 2-isocyanatobenzoate [ACD/IUPAC Name]
Methyl-2-isocyanatobenzoat [German] [ACD/IUPAC Name]
[1793-07-3] [RN]
2- PHENYLISOCYANATE
2-(Carbomethoxy)phenyl isocyanate
More...

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

MFCD00013848 [DBID]
439983_ALDRICH [DBID]
ZINC02560430 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20/22-36/37/38-42 Alfa Aesar L12471
      22-26-36/37-45 Alfa Aesar L12471
      6.1 Alfa Aesar L12471
      Danger Alfa Aesar L12471
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar L12471
      H334-H302-H332-H335-H315-H319 Alfa Aesar L12471
      HARMFUL / IRRITANT Alfa Aesar L12471
      P285-P261-P280-P305+P351+P338-P405-P501a Alfa Aesar L12471

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

Density: 1.2±0.1 g/cm3
Boiling Point: 267.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.5±3.0 kJ/mol
Flash Point: 124.8±17.1 °C
Index of Refraction: 1.529
Molar Refractivity: 47.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 118.54
ACD/KOC (pH 5.5): 1061.91
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 118.54
ACD/KOC (pH 7.4): 1061.91
Polar Surface Area: 56 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 41.2±7.0 dyne/cm
Molar Volume: 153.8±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0391  (Modified Grain method)
    Subcooled liquid VP: 0.0398 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  479.7
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2841.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.900E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -4.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8374
   Biowin2 (Non-Linear Model)     :   0.9898
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9479  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8211  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5621
   Biowin6 (MITI Non-Linear Model):   0.5884
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5466
 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):  5.31 Pa (0.0398 mm Hg)
  Log Koa (Koawin est  ): 6.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.65E-007 
       Octanol/air (Koa) model:  1.08E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.04E-005 
       Mackay model           :  4.52E-005 
       Octanol/air (Koa) model:  8.61E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6907 E-12 cm3/molecule-sec
      Half-Life =    15.486 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.28E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  456.8
      Log Koc:  2.660 

 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 = 1.170 (BCF = 14.78)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      520.9  hours   (21.7 days)
    Half-Life from Model Lake :       5794  hours   (241.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.8             372          1000       
   Water     25.6            360          1000       
   Soil      69.5            720          1000       
   Sediment  0.16            3.24e+003    0          
     Persistence Time: 503 hr

Click to predict properties on the Chemicalize site


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