ChemSpider 2D Image | Fluorofelbamate | C11H13FN2O4

Fluorofelbamate

  • Molecular FormulaC11H13FN2O4
  • Average mass256.230 Da
  • Monoisotopic mass256.085938 Da
  • ChemSpider ID5293808

More details:






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

1,3-Propanediol, 2-fluoro-2-phenyl-, dicarbamate [ACD/Index Name]
2-Fluor-2-phenyl-1,3-propandiyldicarbamat [German] [ACD/IUPAC Name]
2-Fluoro-2-phenyl-1,3-propanediyl dicarbamate [ACD/IUPAC Name]
726-99-8 [RN]
Dicarbamate de 2-fluoro-2-phényl-1,3-propanediyle [French] [ACD/IUPAC Name]
Fluorofelbamate
(3-aminocarbonyloxy-2-fluoro-2-phenyl-propyl) carbamate
(3-carbamoyloxy-2-fluoro-2-phenylpropyl) carbamate
(3-carbamoyloxy-2-fluoro-2-phenyl-propyl) carbamate
carbamic acid (3-carbamoyloxy-2-fluoro-2-phenylpropyl) ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8D3K83LJ8V [DBID]
C15341 [DBID]
UNII:8D3K83LJ8V [DBID]
UNII-8D3K83LJ8V [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 534.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 276.9±30.1 °C
Index of Refraction: 1.537
Molar Refractivity: 60.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.12
ACD/KOC (pH 5.5): 182.40
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.12
ACD/KOC (pH 7.4): 182.40
Polar Surface Area: 105 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 192.4±3.0 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) =  0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000101  (Modified Grain method)
    Subcooled liquid VP: 0.000381 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):  5887
       log Kow used: 0.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2504 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.54E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.784E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.67  (KowWin est)
  Log Kaw used:  -9.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7288
   Biowin2 (Non-Linear Model)     :   0.8123
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3494  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7168  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0878
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2949
 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):  0.0508 Pa (0.000381 mm Hg)
  Log Koa (Koawin est  ): 10.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.91E-005 
       Octanol/air (Koa) model:  0.00294 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00213 
       Mackay model           :  0.0047 
       Octanol/air (Koa) model:  0.191 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.6622 E-12 cm3/molecule-sec
      Half-Life =     0.573 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.878 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00342 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1149
      Log Koc:  3.060 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.320E-004  L/mol-sec
  Kb Half-Life at pH 8:     166.327  years  
  Kb Half-Life at pH 7:    1663.267  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.67 (estimated)

 Volatilization from Water:
    Henry LC:  9.54E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.824E+007  hours   (4.093E+006 days)
    Half-Life from Model Lake : 1.072E+009  hours   (4.465E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000129        13.8         1000       
   Water     43.5            900          1000       
   Soil      56.4            1.8e+003     1000       
   Sediment  0.0873          8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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