ChemSpider 2D Image | 2,4-Bis(4-methoxyphenyl)-4-oxobutanenitrile | C18H17NO3

2,4-Bis(4-methoxyphenyl)-4-oxobutanenitrile

  • Molecular FormulaC18H17NO3
  • Average mass295.332 Da
  • Monoisotopic mass295.120850 Da
  • ChemSpider ID281043

More details:

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

2,4-Bis(4-methoxyphenyl)-4-oxobutanenitrile [ACD/IUPAC Name]
2,4-Bis(4-méthoxyphényl)-4-oxobutanenitrile [French] [ACD/IUPAC Name]
2,4-Bis(4-methoxyphenyl)-4-oxobutannitril [German] [ACD/IUPAC Name]
Benzenebutanenitrile, 4-methoxy-α-(4-methoxyphenyl)-γ-oxo- [ACD/Index Name]
2,4-BIS-(4-METHOXY-PHENYL)-4-OXO-BUTYRONITRILE
23073-04-3 [RN]
4-METHOXY-α-(4-METHOXYPHENYL)-γ-OXOBENZENEBUTANENITRILE
AC1L7W7A
AGN-PC-0JOWWD
AKOS003391115
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC249795 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 502.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.1±3.0 kJ/mol
    Flash Point: 217.9±20.3 °C
    Index of Refraction: 1.562
    Molar Refractivity: 83.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.18
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 212.82
    ACD/KOC (pH 5.5): 1614.34
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 212.82
    ACD/KOC (pH 7.4): 1614.34
    Polar Surface Area: 59 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 44.8±3.0 dyne/cm
    Molar Volume: 256.8±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.29E-008  (Modified Grain method)
    Subcooled liquid VP: 1.86E-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):  20.13
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.302 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.407E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -10.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.184
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1846
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3254  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4885  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5196
   Biowin6 (MITI Non-Linear Model):   0.3553
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0633
 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):  0.000248 Pa (1.86E-006 mm Hg)
  Log Koa (Koawin est  ): 13.184
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0121 
       Octanol/air (Koa) model:  3.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.304 
       Mackay model           :  0.492 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.4386 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.596 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.398 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1102
      Log Koc:  3.042 

 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 = 0.757 (BCF = 5.712)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.576E+008  hours   (2.74E+007 days)
    Half-Life from Model Lake : 7.174E+009  hours   (2.989E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       1.82e-005       5.19         1000       
   Water     12.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.281           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


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