ChemSpider 2D Image | 4-Methoxybenzoylacetonitrile | C10H9NO2

4-Methoxybenzoylacetonitrile

  • Molecular FormulaC10H9NO2
  • Average mass175.184 Da
  • Monoisotopic mass175.063324 Da
  • ChemSpider ID203494

More details:






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

3-(4-Methoxyphenyl)-3-oxopropanenitrile [ACD/IUPAC Name]
3-(4-Méthoxyphényl)-3-oxopropanenitrile [French] [ACD/IUPAC Name]
3-(4-Methoxyphenyl)-3-oxopropannitril [German] [ACD/IUPAC Name]
3672-47-7 [RN]
4-Methoxybenzoylacetonitrile
Benzenepropanenitrile, 4-methoxy-β-oxo- [ACD/Index Name]
MFCD00067889 [MDL number]
[3672-47-7]
1-(4-Methoxyphenyl)-2-cyanoethanone
3-(4-Methoxyphenyl)-3-oxopropanenitrile, 4-(Cyanoacetyl)anisole
More...

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

681849_ALDRICH [DBID]
Maybridge1_004582 [DBID]
NSC31895 [DBID]
ZINC00095600 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22-36/37/38 Alfa Aesar A15973
      26-36/37 Alfa Aesar A15973
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar A15973
      H302-H315-H319-H335 Alfa Aesar A15973
      Harmful/Irritant SynQuest 4637-1-V3, 58328
      IRRITANT Matrix Scientific 046053
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A15973
      Warning Alfa Aesar A15973
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A15973
  • Gas Chromatography

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

Density: 1.1±0.1 g/cm3
Boiling Point: 364.4±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 159.3±12.6 °C
Index of Refraction: 1.526
Molar Refractivity: 47.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 5.65
ACD/KOC (pH 5.5): 120.21
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 4.99
ACD/KOC (pH 7.4): 106.04
Polar Surface Area: 50 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 154.9±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) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000279  (Modified Grain method)
    Subcooled liquid VP: 0.00109 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):  5309
       log Kow used: 0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16435 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.211E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -8.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.916
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1099
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6490  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5847  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6583
   Biowin6 (MITI Non-Linear Model):   0.6873
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1869
 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):  0.145 Pa (0.00109 mm Hg)
  Log Koa (Koawin est  ): 8.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E-005 
       Octanol/air (Koa) model:  0.000202 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000745 
       Mackay model           :  0.00165 
       Octanol/air (Koa) model:  0.0159 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.5656 E-12 cm3/molecule-sec
      Half-Life =     0.520 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.241 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0012 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.21
      Log Koc:  1.347 

 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: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.216E+006  hours   (1.34E+005 days)
    Half-Life from Model Lake : 3.508E+007  hours   (1.462E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.00315         12.5         1000       
   Water     41.6            900          1000       
   Soil      58.3            1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement