ChemSpider 2D Image | ZR 3516 | C6H9FO3

ZR 3516

  • Molecular FormulaC6H9FO3
  • Average mass148.132 Da
  • Monoisotopic mass148.053574 Da
  • ChemSpider ID106499

More details:

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

2822-77-7 [RN]
2H-Pyran-2-one, 4-(fluoromethyl)tetrahydro-4-hydroxy- [ACD/Index Name]
4-(Fluormethyl)-4-hydroxytetrahydro-2H-pyran-2-on [German] [ACD/IUPAC Name]
4-(fluoromethyl)-4-hydroxy-2-oxanone
4-(Fluoromethyl)-4-hydroxytetrahydro-2H-pyran-2-one [ACD/IUPAC Name]
4-(Fluorométhyl)-4-hydroxytétrahydro-2H-pyran-2-one [French] [ACD/IUPAC Name]
4-(fluoromethyl)tetrahydro-4-hydroxy-2h-pyran-2-one
6-Fluoromevalonate
MFCD08276919
Tetrahydro-4-fluoromethyl-4-hydroxy-2H-pyran-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

F2929_SIGMA [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: 307.8±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 63.6±6.0 kJ/mol
Flash Point: 140.0±22.3 °C
Index of Refraction: 1.450
Molar Refractivity: 31.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.06
ACD/LogD (pH 5.5): -0.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.07
ACD/LogD (pH 7.4): -0.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.07
Polar Surface Area: 47 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 115.9±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) =  -0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00156  (Modified Grain method)
    Subcooled liquid VP: 0.0018 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: -0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1478e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.041E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.96  (KowWin est)
  Log Kaw used:  -6.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6673
   Biowin2 (Non-Linear Model)     :   0.9631
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7999  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7095  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8088
   Biowin6 (MITI Non-Linear Model):   0.1475
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3397
 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):  0.24 Pa (0.0018 mm Hg)
  Log Koa (Koawin est  ): 5.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E-005 
       Octanol/air (Koa) model:  4.99E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000451 
       Mackay model           :  0.000999 
       Octanol/air (Koa) model:  3.99E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7775 E-12 cm3/molecule-sec
      Half-Life =     1.375 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.503 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000725 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.399E+004  hours   (2249 days)
    Half-Life from Model Lake :  5.89E+005  hours   (2.454E+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       0.286           33           1000       
   Water     39.7            360          1000       
   Soil      59.9            720          1000       
   Sediment  0.0727          3.24e+003    0          
     Persistence Time: 547 hr

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