ChemSpider 2D Image | 4-Benzyloxy-3-methoxy-benzonitrile | C15H13NO2

4-Benzyloxy-3-methoxy-benzonitrile

  • Molecular FormulaC15H13NO2
  • Average mass239.269 Da
  • Monoisotopic mass239.094635 Da
  • ChemSpider ID694245

More details:

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

3-Methoxy-4-(phenylmethoxy)benzonitrile
4-(Benzyloxy)-3-methoxybenzonitril [German] [ACD/IUPAC Name]
4-(Benzyloxy)-3-methoxybenzonitrile [ACD/IUPAC Name]
4-(Benzyloxy)-3-méthoxybenzonitrile [French] [ACD/IUPAC Name]
4-Benzyloxy-3-methoxy-benzonitrile
52805-34-2 [RN]
Benzonitrile, 3-methoxy-4-(phenylmethoxy)- [ACD/Index Name]
3-methoxy-4-(phenylmethoxy)benzenecarbonitrile
3-methoxy-4-phenylmethoxybenzonitrile
4-Benzyloxy-3-methoxybenzonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00680877 [DBID]
ZINC00296146 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 386.4±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.5±3.0 kJ/mol
    Flash Point: 142.1±18.3 °C
    Index of Refraction: 1.586
    Molar Refractivity: 68.8±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.23
    ACD/LogD (pH 5.5): 2.89
    ACD/BCF (pH 5.5): 92.61
    ACD/KOC (pH 5.5): 889.92
    ACD/LogD (pH 7.4): 2.89
    ACD/BCF (pH 7.4): 92.61
    ACD/KOC (pH 7.4): 889.92
    Polar Surface Area: 42 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 49.7±5.0 dyne/cm
    Molar Volume: 205.0±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.1E-006  (Modified Grain method)
    Subcooled liquid VP: 5.88E-005 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):  49.83
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.98532 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-008  atm-m3/mole
   Group Method:   3.79E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.854E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -6.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3325
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4938  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5965  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4729
   Biowin6 (MITI Non-Linear Model):   0.3437
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5599
 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):  0.00784 Pa (5.88E-005 mm Hg)
  Log Koa (Koawin est  ): 9.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000383 
       Octanol/air (Koa) model:  0.000317 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0136 
       Mackay model           :  0.0297 
       Octanol/air (Koa) model:  0.0247 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.6565 E-12 cm3/molecule-sec
      Half-Life =     0.730 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.757 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0217 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2042
      Log Koc:  3.310 

 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 = 1.527 (BCF = 33.69)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2391  hours   (99.63 days)
    Half-Life from Model Lake : 2.622E+004  hours   (1092 days)

 Removal In Wastewater Treatment:
    Total removal:               4.88  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.538           17.5         1000       
   Water     18.9            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.337           8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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