ChemSpider 2D Image | 4-(2-Fluoro-4-isocyanatophenyl)morpholine | C11H11FN2O2

4-(2-Fluoro-4-isocyanatophenyl)morpholine

  • Molecular FormulaC11H11FN2O2
  • Average mass222.216 Da
  • Monoisotopic mass222.080460 Da
  • ChemSpider ID9184724

More details:






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

224323-51-7 [RN]
4-(2-Fluor-4-isocyanatophenyl)morpholin [German] [ACD/IUPAC Name]
4-(2-Fluoro-4-isocyanatophenyl)morpholine [ACD/IUPAC Name]
4-(2-Fluoro-4-isocyanatophényl)morpholine [French] [ACD/IUPAC Name]
Morpholine, 4-(2-fluoro-4-isocyanatophenyl)- [ACD/Index Name]
(3-fluoro-4-(morpholinyl)phenyl)isocyanate
2-(2-Fluoro-4-isocyanatophenyl)morpholine [ACD/IUPAC Name]
3-fluoro-4-(morpholin-4-yl)phenylisocyanate
3-Fluoro-4-(morpholinyl)phenyl isocyanate
MFCD23381074

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

Density: 1.3±0.1 g/cm3
Boiling Point: 355.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.0±3.0 kJ/mol
Flash Point: 168.7±27.9 °C
Index of Refraction: 1.569
Molar Refractivity: 57.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.55
ACD/KOC (pH 5.5): 348.88
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 26.90
ACD/KOC (pH 7.4): 367.21
Polar Surface Area: 42 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 43.2±7.0 dyne/cm
Molar Volume: 174.9±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):  286.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0012  (Modified Grain method)
    Subcooled liquid VP: 0.00389 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):  208
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21755 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.687E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -5.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7209
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0377  (months      )
   Biowin4 (Primary Survey Model) :   3.2428  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0886
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2624
 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):  0.519 Pa (0.00389 mm Hg)
  Log Koa (Koawin est  ): 8.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.78E-006 
       Octanol/air (Koa) model:  7.71E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000209 
       Mackay model           :  0.000463 
       Octanol/air (Koa) model:  0.00613 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.0840 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.994 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000336 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  306.1
      Log Koc:  2.486 

 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 = 1.290 (BCF = 19.49)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.949E+004  hours   (1229 days)
    Half-Life from Model Lake : 3.218E+005  hours   (1.341E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0489          1.99         1000       
   Water     18.1            1.44e+003    1000       
   Soil      81.7            2.88e+003    1000       
   Sediment  0.181           1.3e+004     0          
     Persistence Time: 1.56e+003 hr




                    

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