ChemSpider 2D Image | 4-METHOXYBENZYL ISOCYANATE | C9H9NO2

4-METHOXYBENZYL ISOCYANATE

  • Molecular FormulaC9H9NO2
  • Average mass163.173 Da
  • Monoisotopic mass163.063324 Da
  • ChemSpider ID163332

More details:

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

1-(Isocyanatomethyl)-4-methoxybenzene [ACD/IUPAC Name]
1-(Isocyanatométhyl)-4-méthoxybenzène [French] [ACD/IUPAC Name]
1-(Isocyanatomethyl)-4-methoxybenzol [German] [ACD/IUPAC Name]
4-(Isocyanatomethyl)phenyl methyl ether
4-METHOXYBENZYL ISOCYANATE
56651-60-6 [RN]
Benzene, 1-(isocyanatomethyl)-4-methoxy- [ACD/Index Name]
p-Methoxybenzyl isocyanate
(4-methoxyphenyl)methanisocyanate
[56651-60-6] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00673064 [DBID]
487406_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC02568126 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 249.9±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.7±3.0 kJ/mol
    Flash Point: 112.6±17.1 °C
    Index of Refraction: 1.507
    Molar Refractivity: 46.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.52
    ACD/LogD (pH 5.5): 2.42
    ACD/BCF (pH 5.5): 40.99
    ACD/KOC (pH 5.5): 496.57
    ACD/LogD (pH 7.4): 2.42
    ACD/BCF (pH 7.4): 40.99
    ACD/KOC (pH 7.4): 496.57
    Polar Surface Area: 39 Å2
    Polarizability: 18.5±0.5 10-24cm3
    Surface Tension: 36.3±7.0 dyne/cm
    Molar Volume: 156.5±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0223  (Modified Grain method)
    Subcooled liquid VP: 0.0336 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):  418.5
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  238.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.42E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.144E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -3.743  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8018
   Biowin2 (Non-Linear Model)     :   0.9498
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7804  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6894  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3995
   Biowin6 (MITI Non-Linear Model):   0.3806
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5455
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.48 Pa (0.0336 mm Hg)
  Log Koa (Koawin est  ): 6.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.7E-007 
       Octanol/air (Koa) model:  5.16E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.42E-005 
       Mackay model           :  5.36E-005 
       Octanol/air (Koa) model:  4.13E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9623 E-12 cm3/molecule-sec
      Half-Life =     0.383 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.590 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.89E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1254
      Log Koc:  3.098 

 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 = 1.283 (BCF = 19.18)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.42E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      170.5  hours   (7.105 days)
    Half-Life from Model Lake :       1967  hours   (81.97 days)

 Removal In Wastewater Treatment:
    Total removal:               3.58  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.23  percent
    Total to Air:                0.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.889           9.18         1000       
   Water     26.8            360          1000       
   Soil      72.1            720          1000       
   Sediment  0.212           3.24e+003    0          
     Persistence Time: 447 hr

    Click to predict properties on the Chemicalize site


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