ChemSpider 2D Image | FLUCICLOVINE | C5H8FNO2

FLUCICLOVINE

  • Molecular FormulaC5H8FNO2
  • Average mass133.121 Da
  • Monoisotopic mass133.053909 Da
  • ChemSpider ID8995866

More details:

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

1033700-92-3 [RN]
1-Amino-3-fluorcyclobutancarbonsäure [German] [ACD/IUPAC Name]
1-amino-3-fluorocyclobutane-1-carboxylic acid
Acide 1-amino-3-fluorocyclobutanecarboxylique [French] [ACD/IUPAC Name]
FLUCICLOVINE
1-amino-3-fluoro-1-cyclobutanecarboxylic acid
1-Amino-3-fluoro-cyclobutanecarboxylic acid
222727-43-7 [RN]
CYCLOBUTANECARBOXYLIC ACID, 1-AMINO-3-FLUORO-, TRANS
Cyclobutanecarboxylic acid, 1-amino-3-fluoro-, trans- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

YKG0YF688X [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 254.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 54.1±6.0 kJ/mol
    Flash Point: 107.4±27.3 °C
    Index of Refraction: 1.497
    Molar Refractivity: 28.5±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.61
    ACD/LogD (pH 5.5): -3.12
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.14
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 63 Å2
    Polarizability: 11.3±0.5 10-24cm3
    Surface Tension: 47.4±5.0 dyne/cm
    Molar Volume: 97.6±5.0 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) =  -2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.48E-009  (Modified Grain method)
    Subcooled liquid VP: 6.22E-006 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):  6.881e+004
       log Kow used: -2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55785 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.650E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.29  (KowWin est)
  Log Kaw used:  -7.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7268
   Biowin2 (Non-Linear Model)     :   0.7592
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0819  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9311  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6674
   Biowin6 (MITI Non-Linear Model):   0.0238
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6653
 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):  0.000829 Pa (6.22E-006 mm Hg)
  Log Koa (Koawin est  ): 4.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00362 
       Octanol/air (Koa) model:  1.33E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.116 
       Mackay model           :  0.224 
       Octanol/air (Koa) model:  1.07E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.7324 E-12 cm3/molecule-sec
      Half-Life =     0.492 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.906 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.17 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.588
      Log Koc:  0.201 

 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: -2.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.924E+005  hours   (1.218E+004 days)
    Half-Life from Model Lake :  3.19E+006  hours   (1.329E+005 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       0.0674          11.8         1000       
   Water     39.4            360          1000       
   Soil      60.5            720          1000       
   Sediment  0.0721          3.24e+003    0          
     Persistence Time: 562 hr

    Click to predict properties on the Chemicalize site


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