ChemSpider 2D Image | Fluoroacetamide | C2H4FNO

Fluoroacetamide

  • Molecular FormulaC2H4FNO
  • Average mass77.058 Da
  • Monoisotopic mass77.027695 Da
  • ChemSpider ID12025

More details:






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

211-363-1 [EINECS]
2-Fluoracetamid [German] [ACD/IUPAC Name]
2-Fluoroacetamide [ACD/IUPAC Name]
2-Fluoroacétamide [French] [ACD/IUPAC Name]
640-19-7 [RN]
Acetamide, 2-fluoro- [ACD/Index Name]
B18R611M38
Fluoroacetamide [Wiki]
Fluoroacetamide [BSI:ISO]
Fluoroacetic acid amide
More...

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

128341_ALDRICH [DBID]
45503_RIEDEL [DBID]
46390_FLUKA [DBID]
AFL 1081 [DBID]
AI3-25667 [DBID]
BRN 1739054 [DBID]
Caswell No. 461 [DBID]
EPA Pesticide Chemical Code 075002 [DBID]
HSDB 2880 [DBID]
NSC 31876 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 259.0±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.7±3.0 kJ/mol
Flash Point: 110.4±19.0 °C
Index of Refraction: 1.362
Molar Refractivity: 15.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.21
ACD/LogD (pH 5.5): -1.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.42
ACD/LogD (pH 7.4): -1.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.42
Polar Surface Area: 43 Å2
Polarizability: 6.0±0.5 10-24cm3
Surface Tension: 27.6±3.0 dyne/cm
Molar Volume: 67.8±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) =  -0.90
    Log Kow (Exper. database match) =  -1.05
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  179.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.138  (Modified Grain method)
    MP  (exp database):  108 deg C
    Subcooled liquid VP: 0.901 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):  1e+006
       log Kow used: -1.05 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  SHIU,WY ET AL (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6678e+005 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  SHIU,WY ET AL (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.399E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.05  (exp database)
  Log Kaw used:  -6.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.990
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9210
   Biowin2 (Non-Linear Model)     :   0.9901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9747  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9420  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6763
   Biowin6 (MITI Non-Linear Model):   0.0854
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2942
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  120 Pa (0.901 mm Hg)
  Log Koa (Koawin est  ): 4.990
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.5E-008 
       Octanol/air (Koa) model:  2.4E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.02E-007 
       Mackay model           :  2E-006 
       Octanol/air (Koa) model:  1.92E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0658 E-12 cm3/molecule-sec
      Half-Life =     5.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    62.130 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.45E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.46
      Log Koc:  1.019 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.05 (expkow database)

 Volatilization from Water:
    Henry LC:  2.23E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.305E+004  hours   (960.3 days)
    Half-Life from Model Lake : 2.515E+005  hours   (1.048E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.493           124          1000       
   Water     39.6            360          1000       
   Soil      59.9            720          1000       
   Sediment  0.0724          3.24e+003    0          
     Persistence Time: 552 hr




                    

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