ChemSpider 2D Image | 4-(4-Aminophenoxy)benzonitrile | C13H10N2O

4-(4-Aminophenoxy)benzonitrile

  • Molecular FormulaC13H10N2O
  • Average mass210.231 Da
  • Monoisotopic mass210.079315 Da
  • ChemSpider ID146639

More details:

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

17076-69-6 [RN]
4-(4-Aminophenoxy)benzonitril [German] [ACD/IUPAC Name]
4-(4-Aminophenoxy)benzonitrile [ACD/IUPAC Name]
4-(4-Amino-phenoxy)-benzonitrile
4-(4-Aminophénoxy)benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4-(4-aminophenoxy)- [ACD/Index Name]
[17076-69-6] [RN]
AN-3020
MFCD00197201 [MDL number]

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

BAS 00431341 [DBID]
CCRIS 4693 [DBID]
ZINC00281576 [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: 393.2±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.3±3.0 kJ/mol
    Flash Point: 191.6±23.7 °C
    Index of Refraction: 1.643
    Molar Refractivity: 61.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.14
    ACD/LogD (pH 5.5): 2.29
    ACD/BCF (pH 5.5): 32.13
    ACD/KOC (pH 5.5): 409.72
    ACD/LogD (pH 7.4): 2.32
    ACD/BCF (pH 7.4): 34.19
    ACD/KOC (pH 7.4): 436.04
    Polar Surface Area: 59 Å2
    Polarizability: 24.3±0.5 10-24cm3
    Surface Tension: 60.4±5.0 dyne/cm
    Molar Volume: 169.8±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-006  (Modified Grain method)
    Subcooled liquid VP: 3.93E-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):  108.4
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  98.33 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-010  atm-m3/mole
   Group Method:   9.52E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.804E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -7.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8526
   Biowin2 (Non-Linear Model)     :   0.9934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4591  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4480  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2616
   Biowin6 (MITI Non-Linear Model):   0.0952
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0272
 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):  0.00524 Pa (3.93E-005 mm Hg)
  Log Koa (Koawin est  ): 10.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000573 
       Octanol/air (Koa) model:  0.00714 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0203 
       Mackay model           :  0.0438 
       Octanol/air (Koa) model:  0.364 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.9696 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.511 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.032 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  412.4
      Log Koc:  2.615 

 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 = 1.363 (BCF = 23.07)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.917E+005  hours   (3.716E+004 days)
    Half-Life from Model Lake : 9.728E+006  hours   (4.053E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       0.00738         3.02         1000       
   Water     14.9            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.172           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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