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Search term: 58417-15-5 (Found by approved synonym)
ChemSpider 2D Image | 4-(Difluoromethoxy)phenyl isocyanate | C8H5F2NO2

4-(Difluoromethoxy)phenyl isocyanate

  • Molecular FormulaC8H5F2NO2
  • Average mass185.128 Da
  • Monoisotopic mass185.028839 Da
  • ChemSpider ID2015170

More details:

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

1-(Difluormethoxy)-4-isocyanatobenzol [German] [ACD/IUPAC Name]
1-(Difluoromethoxy)-4-isocyanatobenzene [ACD/IUPAC Name]
1-(Difluorométhoxy)-4-isocyanatobenzène [French] [ACD/IUPAC Name]
4-(Difluoromethoxy)phenyl isocyanate
58417-15-5 [RN]
Benzene, 1-(difluoromethoxy)-4-isocyanato- [ACD/Index Name]
difluoromethyl 4-isocyanatophenyl ether
4-(difluoromethoxy)benzenisocyanate
4-(Difluoromethoxy)Phenyl isosyanate
4-(DIFLUOROMETHOXY)PHENYLISOCYANATE
More...

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

MFCD00673056 [DBID]
487295_ALDRICH [DBID]
ZINC02568118 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 217.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 45.4±3.0 kJ/mol
    Flash Point: 85.5±25.9 °C
    Index of Refraction: 1.481
    Molar Refractivity: 41.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.58
    ACD/LogD (pH 5.5): 2.43
    ACD/BCF (pH 5.5): 41.65
    ACD/KOC (pH 5.5): 502.25
    ACD/LogD (pH 7.4): 2.43
    ACD/BCF (pH 7.4): 41.65
    ACD/KOC (pH 7.4): 502.25
    Polar Surface Area: 39 Å2
    Polarizability: 16.6±0.5 10-24cm3
    Surface Tension: 33.3±7.0 dyne/cm
    Molar Volume: 147.1±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  192.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.536  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  133.8
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  279.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.45E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.758E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -2.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7913
   Biowin2 (Non-Linear Model)     :   0.9327
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7319  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6578  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3736
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4665
 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):  65.1 Pa (0.488 mm Hg)
  Log Koa (Koawin est  ): 5.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.61E-008 
       Octanol/air (Koa) model:  1.18E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.67E-006 
       Mackay model           :  3.69E-006 
       Octanol/air (Koa) model:  9.44E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.6941 E-12 cm3/molecule-sec
      Half-Life =     0.451 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.417 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.68E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1938
      Log Koc:  3.287 

 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 = 1.634 (BCF = 43.1)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  5.45E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      16.01  hours
    Half-Life from Model Lake :      288.7  hours   (12.03 days)

 Removal In Wastewater Treatment:
    Total removal:               8.56  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.73  percent
    Total to Air:                2.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.608           10.8         1000       
   Water     16.9            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  0.412           8.1e+003     0          
     Persistence Time: 939 hr

    Click to predict properties on the Chemicalize site


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