ChemSpider 2D Image | AM0810000 | C9H9NO

AM0810000

  • Molecular FormulaC9H9NO
  • Average mass147.174 Da
  • Monoisotopic mass147.068420 Da
  • ChemSpider ID59422

More details:






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

(4-Methoxyphenyl) acetonitrile
(4-Methoxyphenyl)acetonitril [German] [ACD/IUPAC Name]
(4-Methoxyphenyl)acetonitrile [ACD/IUPAC Name]
(4-Méthoxyphényl)acétonitrile [French] [ACD/IUPAC Name]
104-47-2 [RN]
2-(4-methoxyphenyl)acetonitrile
203-206-0 [EINECS]
4-Methoxybenzyl cyanide
4-Methoxyphenylacetonitrile
AM0810000
More...

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

MFCD00001919 [DBID]
169986_ALDRICH [DBID]
BRN 0509162 [DBID]
CCRIS 4693 [DBID]
NSC 96 [DBID]
NSC96 [DBID]
ZINC00157051 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      yellow liquid Novochemy [NC-29865]
    • Safety:

      20/21/36/37/39 Novochemy [NC-29865]
      20-23-36/39-45-61 Alfa Aesar A15056
      25-52/53 Alfa Aesar A15056
      36/37/38 Novochemy [NC-29865]
      36/37-45-61 Alfa Aesar A15056
      6.1 Alfa Aesar A15056
      Danger Alfa Aesar A15056
      Danger Biosynth Q-200493
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar A15056
      GHS02; GHS07; GHS09 Novochemy [NC-29865]
      GHS06 Biosynth Q-200493
      H301 Biosynth Q-200493
      H301-H412 Alfa Aesar A15056
      H332; H403 Novochemy [NC-29865]
      IRRITANT Matrix Scientific 075307
      P273-P264-P301+P310-P321-P405-P501a Alfa Aesar A15056
      P301+P310 Biosynth Q-200493
      P332+P313; P305+P351+P338 Novochemy [NC-29865]
      R52/53 Novochemy [NC-29865]
      Toxic SynQuest 4637-1-X9, 57606
      Warning Novochemy [NC-29865]
  • Gas Chromatography
    • Retention Index (Kovats):

      1327 (estimated with error: 89) NIST Spectra mainlib_291974, replib_70877, replib_236651
    • Retention Index (Normal Alkane):

      1370 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 70 C; End T: 220 C; CAS no: 104472; Active phase: HP-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Nyegue, M.; Ndoye, F.; Zollo, P.-H.A.; Etoa, F.-X.; Agnaniet, H.; Menut, C., Chemical and biological evaluation of essential oil of Pentadiplandra brazzeana (Nail.) roots from Cameroon, Adv. Phytoterapy Res., , 2009, 91-107.) NIST Spectra nist ri
      1336 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 104472; Active phase: OV-101; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Agnaniet, H.; Mounzeo, H.; Menut, C.; Bessiere, J.-M.; Criton, M., The essential oils of Rinorea subintegrifolia O. Ktze and Drypetes gossweileri S. Moore occurring in Gabon, Flavour Fragr. J., 18, 2003, 207-210.) NIST Spectra nist ri
      2305 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 104472; Active phase: Carbowax 20M; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Agnaniet, H.; Mounzeo, H.; Menut, C.; Bessiere, J.-M.; Criton, M., The essential oils of Rinorea subintegrifolia O. Ktze and Drypetes gossweileri S. Moore occurring in Gabon, Flavour Fragr. J., 18, 2003, 207-210.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 286.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.6±3.0 kJ/mol
Flash Point: 112.0±14.3 °C
Index of Refraction: 1.519
Molar Refractivity: 42.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 8.80
ACD/KOC (pH 5.5): 165.13
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 8.80
ACD/KOC (pH 7.4): 165.13
Polar Surface Area: 33 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 139.6±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) =  1.64
    Log Kow (Exper. database match) =  1.70
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00274  (Modified Grain method)
    BP  (exp database):  286.5 deg C
    Subcooled liquid VP: 0.00398 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):  1498
       log Kow used: 1.70 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1379.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.542E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (exp database)
  Log Kaw used:  -5.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.924
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1164
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7334  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6473  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5188
   Biowin6 (MITI Non-Linear Model):   0.5520
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5455
 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):  0.531 Pa (0.00398 mm Hg)
  Log Koa (Koawin est  ): 6.924
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.65E-006 
       Octanol/air (Koa) model:  2.06E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000204 
       Mackay model           :  0.000452 
       Octanol/air (Koa) model:  0.000165 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7339 E-12 cm3/molecule-sec
      Half-Life =     0.779 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.346 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000328 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  128.8
      Log Koc:  2.110 

 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 = 0.609 (BCF = 4.064)
       log Kow used: 1.70 (expkow database)

 Volatilization from Water:
    Henry LC:  1.46E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4866  hours   (202.8 days)
    Half-Life from Model Lake : 5.319E+004  hours   (2216 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.636           18.7         1000       
   Water     34.1            900          1000       
   Soil      65.2            1.8e+003     1000       
   Sediment  0.0983          8.1e+003     0          
     Persistence Time: 867 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.64
    Log Kow (Exper. database match) =  1.70
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00274  (Modified Grain method)
    BP  (exp database):  286.5 deg C
    Subcooled liquid VP: 0.00398 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):  1498
       log Kow used: 1.70 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1379.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.542E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (exp database)
  Log Kaw used:  -5.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.924
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1164
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7334  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6473  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5188
   Biowin6 (MITI Non-Linear Model):   0.5520
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5455
 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):  0.531 Pa (0.00398 mm Hg)
  Log Koa (Koawin est  ): 6.924
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.65E-006 
       Octanol/air (Koa) model:  2.06E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000204 
       Mackay model           :  0.000452 
       Octanol/air (Koa) model:  0.000165 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7339 E-12 cm3/molecule-sec
      Half-Life =     0.779 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.346 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000328 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  128.8
      Log Koc:  2.110 

 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 = 0.609 (BCF = 4.064)
       log Kow used: 1.70 (expkow database)

 Volatilization from Water:
    Henry LC:  1.46E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4866  hours   (202.8 days)
    Half-Life from Model Lake : 5.319E+004  hours   (2216 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.636           18.7         1000       
   Water     34.1            900          1000       
   Soil      65.2            1.8e+003     1000       
   Sediment  0.0983          8.1e+003     0          
     Persistence Time: 867 hr




                    

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