ChemSpider 2D Image | (4-Methoxyphenyl)(4-morpholinyl)acetonitrile | C13H16N2O2

(4-Methoxyphenyl)(4-morpholinyl)acetonitrile

  • Molecular FormulaC13H16N2O2
  • Average mass232.278 Da
  • Monoisotopic mass232.121185 Da
  • ChemSpider ID77403

More details:

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

(4-Methoxyphenyl)(4-morpholinyl)acetonitril [German] [ACD/IUPAC Name]
(4-Methoxyphenyl)(4-morpholinyl)acetonitrile [ACD/IUPAC Name]
(4-Méthoxyphényl)(4-morpholinyl)acétonitrile [French] [ACD/IUPAC Name]
(4-methoxyphenyl)(morpholin-4-yl)acetonitrile
15190-13-3 [RN]
2-(4-methoxyphenyl)-2-(morpholin-4-yl)acetonitrile
239-245-5 [EINECS]
4-Morpholineacetonitrile, α-(4-methoxyphenyl)- [ACD/Index Name]
α-(4-METHOXYPHENYL)-4-MORPHOLINEACETONITRILE
α-(4-methoxyphenyl)morpholine-4-acetonitrile
More...

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

MFCD00023356 [DBID]
BAS 00890354 [DBID]
MLS000527073 [DBID]
NSC163359 [DBID]
SMR000117547 [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: 352.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.8±3.0 kJ/mol
    Flash Point: 167.1±27.9 °C
    Index of Refraction: 1.548
    Molar Refractivity: 64.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.23
    ACD/LogD (pH 5.5): 1.32
    ACD/BCF (pH 5.5): 5.98
    ACD/KOC (pH 5.5): 125.15
    ACD/LogD (pH 7.4): 1.33
    ACD/BCF (pH 7.4): 5.98
    ACD/KOC (pH 7.4): 125.20
    Polar Surface Area: 45 Å2
    Polarizability: 25.4±0.5 10-24cm3
    Surface Tension: 46.8±3.0 dyne/cm
    Molar Volume: 201.5±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) =  0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-005  (Modified Grain method)
    Subcooled liquid VP: 9.42E-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):  2.84e+004
       log Kow used: 0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.828e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.96E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.248E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (KowWin est)
  Log Kaw used:  -10.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5233
   Biowin2 (Non-Linear Model)     :   0.7212
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2819  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2268  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3071
   Biowin6 (MITI Non-Linear Model):   0.1345
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2263
 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):  0.0126 Pa (9.42E-005 mm Hg)
  Log Koa (Koawin est  ): 11.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000239 
       Octanol/air (Koa) model:  0.094 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00855 
       Mackay model           :  0.0187 
       Octanol/air (Koa) model:  0.883 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.9539 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.223 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0137 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  114.6
      Log Koc:  2.059 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.96E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.799E+009  hours   (7.496E+007 days)
    Half-Life from Model Lake : 1.963E+010  hours   (8.177E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       6.58e-006       2.45         1000       
   Water     41.8            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement