ChemSpider 2D Image | [4-(2-Pyrimidinyloxy)phenyl]acetonitrile | C12H9N3O

[4-(2-Pyrimidinyloxy)phenyl]acetonitrile

  • Molecular FormulaC12H9N3O
  • Average mass211.219 Da
  • Monoisotopic mass211.074554 Da
  • ChemSpider ID2045069

More details:

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

[4-(2-Pyrimidinyloxy)phenyl]acetonitril [German] [ACD/IUPAC Name]
[4-(2-Pyrimidinyloxy)phenyl]acetonitrile [ACD/IUPAC Name]
[4-(2-Pyrimidinyloxy)phényl]acétonitrile [French] [ACD/IUPAC Name]
[4-(pyrimidin-2-yloxy)phenyl]acetonitrile
2-(4-(pyrimidin-2-yloxy)phenyl)acetonitrile
2-[4-(2-Pyrimidinyloxy)phenyl]acetonitrile
339105-55-4 [RN]
Benzeneacetonitrile, 4-(2-pyrimidinyloxy)- [ACD/Index Name]
[339105-55-4] [RN]
2-(4-pyrimidin-2-yloxyphenyl)acetonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01443818 [DBID]
ZINC00170275 [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: 416.8±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.0±3.0 kJ/mol
    Flash Point: 205.9±29.3 °C
    Index of Refraction: 1.591
    Molar Refractivity: 58.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.16
    ACD/LogD (pH 5.5): 1.42
    ACD/BCF (pH 5.5): 7.05
    ACD/KOC (pH 5.5): 140.82
    ACD/LogD (pH 7.4): 1.42
    ACD/BCF (pH 7.4): 7.05
    ACD/KOC (pH 7.4): 140.82
    Polar Surface Area: 59 Å2
    Polarizability: 23.1±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 172.7±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.89E-006  (Modified Grain method)
    Subcooled liquid VP: 6.35E-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):  956.8
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13061 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.420E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -7.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0859
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5919  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5549  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3525
   Biowin6 (MITI Non-Linear Model):   0.2143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3388
 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):  0.00847 Pa (6.35E-005 mm Hg)
  Log Koa (Koawin est  ): 9.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000354 
       Octanol/air (Koa) model:  0.000839 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0126 
       Mackay model           :  0.0276 
       Octanol/air (Koa) model:  0.0629 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.6699 E-12 cm3/molecule-sec
      Half-Life =     2.915 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.974 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0201 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  304.6
      Log Koc:  2.484 

 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 = 0.506 (BCF = 3.204)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.199E+006  hours   (1.333E+005 days)
    Half-Life from Model Lake :  3.49E+007  hours   (1.454E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.00302         70           1000       
   Water     31.5            900          1000       
   Soil      68.4            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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