ChemSpider 2D Image | 4-(4-Bromophenoxy)-5-(4-morpholinyl)phthalonitrile | C18H14BrN3O2

4-(4-Bromophenoxy)-5-(4-morpholinyl)phthalonitrile

  • Molecular FormulaC18H14BrN3O2
  • Average mass384.227 Da
  • Monoisotopic mass383.026947 Da
  • ChemSpider ID1024588

More details:






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

1,2-Benzenedicarbonitrile, 4-(4-bromophenoxy)-5-(4-morpholinyl)- [ACD/Index Name]
4-(4-Bromophénoxy)-5-(4-morpholinyl)phtalonitrile [French] [ACD/IUPAC Name]
4-(4-Bromophenoxy)-5-(4-morpholinyl)phthalonitrile [ACD/IUPAC Name]
4-(4-Bromophenoxy)-5-(morpholin-4-yl)phthalonitrile
4-(4-Bromphenoxy)-5-(4-morpholinyl)phthalonitril [German] [ACD/IUPAC Name]
355435-69-7 [RN]
4-(4-bromophenoxy)-5-(morpholin-4-yl)benzene-1,2-dicarbonitrile
4-(4-bromophenoxy)-5-morpholin-4-ylbenzene-1,2-dicarbonitrile
4-(4-Bromo-phenoxy)-5-morpholin-4-yl-phthalonitrile
5-(4-bromophenoxy)-4-morpholin-4-ylbenzene-1,2-dicarbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/13360447 [DBID]
ZINC00991050 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 550.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 286.7±30.1 °C
Index of Refraction: 1.668
Molar Refractivity: 92.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 317.00
ACD/KOC (pH 5.5): 2147.13
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 317.00
ACD/KOC (pH 7.4): 2147.14
Polar Surface Area: 69 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 71.8±5.0 dyne/cm
Molar Volume: 247.3±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.55E-010  (Modified Grain method)
    Subcooled liquid VP: 4.85E-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):  5.883
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0547 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.77E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.769E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -10.710  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6476
   Biowin2 (Non-Linear Model)     :   0.8530
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7277  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7889  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1192
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3706
 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):  6.47E-006 Pa (4.85E-008 mm Hg)
  Log Koa (Koawin est  ): 13.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.464 
       Octanol/air (Koa) model:  12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.2747 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1560
      Log Koc:  3.193 

 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 = 1.598 (BCF = 39.63)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.406E+009  hours   (1.002E+008 days)
    Half-Life from Model Lake : 2.625E+010  hours   (1.094E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       2.64e-005       3.28         1000       
   Water     6.98            4.32e+003    1000       
   Soil      92.8            8.64e+003    1000       
   Sediment  0.187           3.89e+004    0          
     Persistence Time: 6.43e+003 hr




                    

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