ChemSpider 2D Image | fluoromide | C10H4Cl2FNO2

fluoromide

  • Molecular FormulaC10H4Cl2FNO2
  • Average mass260.049 Da
  • Monoisotopic mass258.960327 Da
  • ChemSpider ID84168

More details:






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

1H-Pyrrole-2,5-dione, 3,4-dichloro-1-(4-fluorophenyl)- [ACD/Index Name]
3,4-Dichlor-1-(4-fluorphenyl)-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
3,4-Dichloro-1-(4-fluorophenyl)-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
3,4-Dichloro-1-(4-fluorophényl)-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
41205-21-4 [RN]
fluoromide
2,3-Dichloro-N-4-fluorophenylmaleimide
3,4-dichloro-1-(4-fluorophenyl)-1N-pyrrole-2,5-dione
3,4-dichloro-1-(4-fluorophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
3,4-dichloro-1-(4-fluorophenyl)azoline-2,5-dione
More...

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

AIDS131165 [DBID]
AIDS-131165 [DBID]
BRN 1534427 [DBID]
MK 23 [DBID]
NCI60_006542 [DBID]
NSC622384 [DBID]
ZINC00147913 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1955 (estimated with error: 89) NIST Spectra mainlib_334041
    • Retention Index (Linear):

      1744.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 41205214; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri

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

Density: 1.6±0.1 g/cm3
Boiling Point: 324.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.7±3.0 kJ/mol
Flash Point: 150.2±27.9 °C
Index of Refraction: 1.632
Molar Refractivity: 56.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.22
ACD/KOC (pH 5.5): 309.92
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.22
ACD/KOC (pH 7.4): 309.92
Polar Surface Area: 37 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 57.2±5.0 dyne/cm
Molar Volume: 158.7±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) =  2.07
    Log Kow (Exper. database match) =  2.30
       Exper. Ref:  Tomlin,C (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-008  (Modified Grain method)
    MP  (exp database):  241 deg C
    Subcooled liquid VP: 3.16E-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):  225.8
       log Kow used: 2.30 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5.9 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  186.56 mg/L
    Wat Sol (Exper. database match) =  5.90
       Exper. Ref:  TOMLIN,C (1994)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.197E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (exp database)
  Log Kaw used:  -6.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4090
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8712  (months      )
   Biowin4 (Primary Survey Model) :   3.2848  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0091
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4250
 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):  0.000421 Pa (3.16E-006 mm Hg)
  Log Koa (Koawin est  ): 8.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00712 
       Octanol/air (Koa) model:  6.08E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.205 
       Mackay model           :  0.363 
       Octanol/air (Koa) model:  0.00484 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7853 E-12 cm3/molecule-sec
      Half-Life =     2.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.822 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003579 E-17 cm3/molecule-sec
      Half-Life =   320.239 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.284 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  82.31
      Log Koc:  1.915 

 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 = 1.071 (BCF = 11.78)
       log Kow used: 2.30 (expkow database)

 Volatilization from Water:
    Henry LC:  1.97E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.793E+004  hours   (1997 days)
    Half-Life from Model Lake :  5.23E+005  hours   (2.179E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       0.211           53.3         1000       
   Water     18.6            1.44e+003    1000       
   Soil      81.1            2.88e+003    1000       
   Sediment  0.112           1.3e+004     0          
     Persistence Time: 1.93e+003 hr




                    

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