ChemSpider 2D Image | (4-Methylphenyl)(4-morpholinyl)acetonitrile | C13H16N2O

(4-Methylphenyl)(4-morpholinyl)acetonitrile

  • Molecular FormulaC13H16N2O
  • Average mass216.279 Da
  • Monoisotopic mass216.126266 Da
  • ChemSpider ID2495769

More details:

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

(4-Methylphenyl)(4-morpholinyl)acetonitril [German] [ACD/IUPAC Name]
(4-Methylphenyl)(4-morpholinyl)acetonitrile [ACD/IUPAC Name]
(4-Méthylphényl)(4-morpholinyl)acétonitrile [French] [ACD/IUPAC Name]
(4-Methylphenyl)(morpholin-4-yl)acetonitrile
4-Morpholineacetonitrile, α-(4-methylphenyl)- [ACD/Index Name]
2-(4-Methylphenyl)-2-(morpholin-4-yl)acetonitrile
2-(4-methylphenyl)-2-morpholin-4-ylacetonitrile
2-morpholino-2-(p-tolyl)acetonitrile
42419-53-4 [RN]
CS-10033
More...

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

ChemDiv2_002884 [DBID]
EU-0029324 [DBID]
MLS000095788 [DBID]
SMR000031336 [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: 325.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.8±3.0 kJ/mol
Flash Point: 150.8±27.9 °C
Index of Refraction: 1.555
Molar Refractivity: 62.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 10.45
ACD/KOC (pH 5.5): 186.62
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 10.45
ACD/KOC (pH 7.4): 186.67
Polar Surface Area: 36 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 193.8±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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000183 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):  1.382e+004
       log Kow used: 1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.079e+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 :   9.25E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.189E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -9.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4536
   Biowin2 (Non-Linear Model)     :   0.3790
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3005  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1042  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2005
   Biowin6 (MITI Non-Linear Model):   0.0806
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6965
 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):  0.0244 Pa (0.000183 mm Hg)
  Log Koa (Koawin est  ): 10.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000123 
       Octanol/air (Koa) model:  0.0149 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00442 
       Mackay model           :  0.00974 
       Octanol/air (Koa) model:  0.543 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.5085 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.519 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00708 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  260.8
      Log Koc:  2.416 

 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 = 0.345 (BCF = 2.213)
       log Kow used: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  9.25E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.309E+007  hours   (3.879E+006 days)
    Half-Life from Model Lake : 1.015E+009  hours   (4.231E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.000111        3.04         1000       
   Water     35.5            900          1000       
   Soil      64.4            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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