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Search term: FC1=CC=C(C#N)C=C1 (Found by conversion of search term to chemical structure (full match))

ChemSpider 2D Image | DI4368500 [RTECS] | C7H4FN

DI4368500 [RTECS]

  • Molecular FormulaC7H4FN
  • Average mass121.112 Da
  • Monoisotopic mass121.032776 Da
  • ChemSpider ID13861

More details:






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

1194-02-1 [RN]
1-Cyano-4-fluorobenzene
214-784-9 [EINECS]
4-Fluorbenzolcarbonitril [German]
4-Fluorbenzonitril [German] [ACD/IUPAC Name]
4-Fluorobenzonitrile [ACD/IUPAC Name]
4-Fluorobenzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4-fluoro- [ACD/Index Name]
DI4368500 [RTECS]
NCR DF [WLN]
More...

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

139416_ALDRICH [DBID]
CCRIS 4693 [DBID]
MFCD00001812 [DBID]
NCIOpen2_001282 [DBID]
NSC 88330 [DBID]
NSC88330 [DBID]
ZINC00164613 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White solid Novochemy [NC-30252]
    • Safety:

      20/21/36/37/39 Novochemy [NC-30252]
      21/22-36/37/38 Alfa Aesar A13028
      26-36/37 Alfa Aesar A13028
      36/37/38 Novochemy [NC-30252]
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar A13028
      Flammable/Irritant SynQuest 16314, 3637-3-04
      GHS07; GHS09 Novochemy [NC-30252]
      H302-H312-H315-H319-H335 Alfa Aesar A13028
      H332; H403 Novochemy [NC-30252]
      IRRITANT, IRRITANT-HARMFUL Matrix Scientific 003298
      P280h-P305+P351+P338-P309+P311 Alfa Aesar A13028
      P332+P313; P305+P351+P338 Novochemy [NC-30252]
      R52/53 Novochemy [NC-30252]
      Warning Alfa Aesar A13028
      Warning Novochemy [NC-30252]
      WARNING:Harmful by skin absorption/ingestion, irritates skin Alfa Aesar A13028
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 189.6±13.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.6±3.0 kJ/mol
Flash Point: 65.6±0.0 °C
Index of Refraction: 1.511
Molar Refractivity: 31.4±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 8.64
ACD/KOC (pH 5.5): 162.88
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 8.64
ACD/KOC (pH 7.4): 162.88
Polar Surface Area: 24 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 38.0±5.0 dyne/cm
Molar Volume: 104.9±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  186.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.467  (Modified Grain method)
    MP  (exp database):  34.8 deg C
    BP  (exp database):  188.8 deg C
    Subcooled liquid VP: 0.572 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):  1763
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  532.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-005  atm-m3/mole
   Group Method:   1.25E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.221E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -2.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1869
   Biowin2 (Non-Linear Model)     :   0.0100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4422  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6213  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4737
   Biowin6 (MITI Non-Linear Model):   0.0141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  76.3 Pa (0.572 mm Hg)
  Log Koa (Koawin est  ): 4.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.93E-008 
       Octanol/air (Koa) model:  5.43E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.42E-006 
       Mackay model           :  3.15E-006 
       Octanol/air (Koa) model:  4.35E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4313 E-12 cm3/molecule-sec
      Half-Life =    24.802 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.28E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  159
      Log Koc:  2.201 

 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 = 0.640 (BCF = 4.366)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  0.000125 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      6.278  hours
    Half-Life from Model Lake :      160.8  hours   (6.698 days)

 Removal In Wastewater Treatment:
    Total removal:               7.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  percent
    Total to Air:                5.92  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       11.8            595          1000       
   Water     34.8            900          1000       
   Soil      53.3            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 467 hr




                    

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