ChemSpider 2D Image | 4-(4-Chloro-3,5-dimethylphenoxy)-5-(4-morpholinyl)phthalonitrile | C20H18ClN3O2

4-(4-Chloro-3,5-dimethylphenoxy)-5-(4-morpholinyl)phthalonitrile

  • Molecular FormulaC20H18ClN3O2
  • Average mass367.829 Da
  • Monoisotopic mass367.108765 Da
  • ChemSpider ID1237681

More details:

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

1,2-Benzenedicarbonitrile, 4-(4-chloro-3,5-dimethylphenoxy)-5-(4-morpholinyl)- [ACD/Index Name]
4-(4-Chlor-3,5-dimethylphenoxy)-5-(4-morpholinyl)phthalonitril [German] [ACD/IUPAC Name]
4-(4-Chloro-3,5-diméthylphénoxy)-5-(4-morpholinyl)phtalonitrile [French] [ACD/IUPAC Name]
4-(4-Chloro-3,5-dimethylphenoxy)-5-(4-morpholinyl)phthalonitrile [ACD/IUPAC Name]
4-(4-Chloro-3,5-dimethylphenoxy)-5-(morpholin-4-yl)phthalonitrile
4-(4-chloro-3,5-dimethylphenoxy)-5-(morpholin-4-yl)benzene-1,2-dicarbonitrile
4-(4-chloro-3,5-dimethylphenoxy)-5-morpholin-4-ylbenzene-1,2-dicarbonitrile
4-(4-Chloro-3,5-dimethyl-phenoxy)-5-morpholin-4-yl-phthalonitrile
5-(4-chloro-3,5-dimethylphenoxy)-4-morpholin-4-ylbenzene-1,2-dicarbonitrile
696628-92-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3446/0146343 [DBID]
AK-918/42979658 [DBID]
ZINC01422178 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 552.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.3±3.0 kJ/mol
    Flash Point: 288.1±30.1 °C
    Index of Refraction: 1.630
    Molar Refractivity: 98.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.90
    ACD/LogD (pH 5.5): 4.01
    ACD/BCF (pH 5.5): 654.93
    ACD/KOC (pH 5.5): 3609.40
    ACD/LogD (pH 7.4): 4.01
    ACD/BCF (pH 7.4): 654.93
    ACD/KOC (pH 7.4): 3609.40
    Polar Surface Area: 69 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 63.8±5.0 dyne/cm
    Molar Volume: 276.9±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-010  (Modified Grain method)
    Subcooled liquid VP: 2.53E-008 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):  1.396
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.82171 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.702E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -10.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6926
   Biowin2 (Non-Linear Model)     :   0.9431
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5436  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6636  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0739
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3256
 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):  3.37E-006 Pa (2.53E-008 mm Hg)
  Log Koa (Koawin est  ): 14.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.889 
       Octanol/air (Koa) model:  37.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.3559 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.540 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4264
      Log Koc:  3.630 

 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 = 2.252 (BCF = 178.6)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.04E+009  hours   (4.332E+007 days)
    Half-Life from Model Lake : 1.134E+010  hours   (4.726E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       9.27e-005       3.08         1000       
   Water     4.25            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.15            3.89e+004    0          
     Persistence Time: 7.95e+003 hr

    Click to predict properties on the Chemicalize site


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