ChemSpider 2D Image | 2-Methoxyphenylisocyanate | C8H7NO2

2-Methoxyphenylisocyanate

  • Molecular FormulaC8H7NO2
  • Average mass149.147 Da
  • Monoisotopic mass149.047684 Da
  • ChemSpider ID62896

More details:

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

1-Isocyanato-2-methoxybenzene [ACD/IUPAC Name]
1-Isocyanato-2-méthoxybenzène [French] [ACD/IUPAC Name]
1-Isocyanato-2-methoxybenzol [German] [ACD/IUPAC Name]
211-853-5 [EINECS]
2-Isocyanatophenyl methyl ether
2-Methoxyphenyl Isocyanate
2-Methoxyphenylisocyanate
700-87-8 [RN]
Benzene, 1-isocyanato-2-methoxy- [ACD/Index Name]
10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
More...

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

MFCD00002004 [DBID]
241598_ALDRICH [DBID]
TL8006607 [DBID]
UN2206 [DBID]
ZINC02504345 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 222.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.9±3.0 kJ/mol
Flash Point: 99.8±17.1 °C
Index of Refraction: 1.510
Molar Refractivity: 42.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 106.20
ACD/KOC (pH 5.5): 981.53
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 106.20
ACD/KOC (pH 7.4): 981.53
Polar Surface Area: 39 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 36.8±7.0 dyne/cm
Molar Volume: 140.3±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -1.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.357  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  398.4
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  751.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.759E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -3.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8084
   Biowin2 (Non-Linear Model)     :   0.9585
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8114  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7097  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4969
   Biowin6 (MITI Non-Linear Model):   0.5106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5528
 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):  43.6 Pa (0.327 mm Hg)
  Log Koa (Koawin est  ): 5.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.88E-008 
       Octanol/air (Koa) model:  2.04E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.49E-006 
       Mackay model           :  5.5E-006 
       Octanol/air (Koa) model:  1.63E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.4192 E-12 cm3/molecule-sec
      Half-Life =     0.438 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.256 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.99E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  694
      Log Koc:  2.841 

 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 = 1.359 (BCF = 22.85)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      53.06  hours   (2.211 days)
    Half-Life from Model Lake :      681.2  hours   (28.39 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.56  percent
    Total to Air:                0.75  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.05            10.5         1000       
   Water     25.9            360          1000       
   Soil      72.8            720          1000       
   Sediment  0.24            3.24e+003    0          
     Persistence Time: 444 hr

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