ChemSpider 2D Image | 4-Chlorobenzoylacetonitrile | C9H6ClNO

4-Chlorobenzoylacetonitrile

  • Molecular FormulaC9H6ClNO
  • Average mass179.603 Da
  • Monoisotopic mass179.013794 Da
  • ChemSpider ID121941

More details:

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

3-(4-Chlorophenyl)-3-oxopropanenitrile [ACD/IUPAC Name]
3-(4-Chlorophényl)-3-oxopropanenitrile [French] [ACD/IUPAC Name]
3-(4-Chloro-phenyl)-3-oxo-propionitrile
3-(4-Chlorphenyl)-3-oxopropannitril [German] [ACD/IUPAC Name]
3-(4-Chlorphenyl)-3-oxopropanonitril
4640-66-8 [RN]
4-Chlorobenzoylacetonitrile
Benzenepropanenitrile, 4-chloro-β-oxo- [ACD/Index Name]
(1H-Indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone
[4640-66-8] [RN]
More...

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

MFCD00051625 [DBID]
586374_ALDRICH [DBID]
CCRIS 4693 [DBID]
Maybridge1_004509 [DBID]
ZINC00095250 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      22-36/37/38 Alfa Aesar A12364
      26-36/37-60 Alfa Aesar A12364
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar A12364
      H302-H315-H319-H335 Alfa Aesar A12364
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A12364
      Warning Alfa Aesar A12364
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A12364
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 349.3±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.4±3.0 kJ/mol
Flash Point: 165.1±22.3 °C
Index of Refraction: 1.553
Molar Refractivity: 45.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.47
ACD/KOC (pH 5.5): 234.75
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 7.07
ACD/KOC (pH 7.4): 114.70
Polar Surface Area: 41 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 142.8±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000419  (Modified Grain method)
    Subcooled liquid VP: 0.0015 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):  1668
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7279.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.937E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -6.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7934
   Biowin2 (Non-Linear Model)     :   0.9330
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4908  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3358  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4557
   Biowin6 (MITI Non-Linear Model):   0.2888
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3138
 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):  0.2 Pa (0.0015 mm Hg)
  Log Koa (Koawin est  ): 8.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E-005 
       Octanol/air (Koa) model:  5.86E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000542 
       Mackay model           :  0.0012 
       Octanol/air (Koa) model:  0.00467 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3835 E-12 cm3/molecule-sec
      Half-Life =     7.731 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    92.775 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00087 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.54
      Log Koc:  1.704 

 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 = -0.408 (BCF = 0.3908)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.598E+005  hours   (1.083E+004 days)
    Half-Life from Model Lake : 2.835E+006  hours   (1.181E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.0348          186          1000       
   Water     33.5            900          1000       
   Soil      66.3            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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