ChemSpider 2D Image | Dimethyl fluoromalonate | C5H7FO4

Dimethyl fluoromalonate

  • Molecular FormulaC5H7FO4
  • Average mass150.105 Da
  • Monoisotopic mass150.032837 Da
  • ChemSpider ID2018756

More details:

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

2-Fluoro-malonic acid dimethyl ester
Dimethyl fluoromalonate [ACD/IUPAC Name]
Dimethyl-fluormalonat [German] [ACD/IUPAC Name]
Fluoromalonate de diméthyle [French] [ACD/IUPAC Name]
Propanedioic acid, 2-fluoro-, dimethyl ester [ACD/Index Name]
[344-14-9] [RN]
1,3-dimethyl 2-fluoropropanedioate
136678-93-8 [RN]
1H-Pyrrole-2-carboxamide [ACD/Index Name] [ACD/IUPAC Name]
344-14-9 [RN]
More...

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

CCRIS 4693 [DBID]
ZINC00158096 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20-26-36/37/39-45 Alfa Aesar L16751
      34 Alfa Aesar L16751
      8 Alfa Aesar L16751
      CORROSIVE Alfa Aesar L16751
      Danger Alfa Aesar L16751
      H302+H312+H332 W&J PharmaChem, Inc. [203049]
      H314 Alfa Aesar L16751
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar L16751
      P302+P352+P304+P312+P503+P351+P338+P403+P235+P280+P260 W&J PharmaChem, Inc. [203049]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 140.3±20.0 °C at 760 mmHg
Vapour Pressure: 6.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.8±3.0 kJ/mol
Flash Point: 38.4±16.7 °C
Index of Refraction: 1.383
Molar Refractivity: 28.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.45
ACD/LogD (pH 5.5): -0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.11
ACD/LogD (pH 7.4): -0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.09
Polar Surface Area: 53 Å2
Polarizability: 11.5±0.5 10-24cm3
Surface Tension: 29.0±3.0 dyne/cm
Molar Volume: 123.9±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) =  -0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  109.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -118.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  24.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.166e+005
       log Kow used: -0.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7703e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.31E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.184E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.22  (KowWin est)
  Log Kaw used:  -4.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0244
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1479  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0891  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9206
   Biowin6 (MITI Non-Linear Model):   0.2760
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8548
 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):  3.11E+003 Pa (23.3 mm Hg)
  Log Koa (Koawin est  ): 4.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66E-010 
       Octanol/air (Koa) model:  4.36E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.49E-008 
       Mackay model           :  7.73E-008 
       Octanol/air (Koa) model:  3.48E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2895 E-12 cm3/molecule-sec
      Half-Life =    36.943 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.61E-008 (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]:
  Total Kb for pH > 8 at 25 deg C :  2.938E+001  L/mol-sec
  Kb Half-Life at pH 8:       6.553  hours  
  Kb Half-Life at pH 7:       2.731  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.22 (estimated)

 Volatilization from Water:
    Henry LC:  8.31E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      864.5  hours   (36.02 days)
    Half-Life from Model Lake :       9533  hours   (397.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.15            887          1000       
   Water     43.2            360          1000       
   Soil      50.6            720          1000       
   Sediment  0.0794          3.24e+003    0          
     Persistence Time: 414 hr

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