ChemSpider 2D Image | 4-(4-Chloro-3,5-dimethylphenoxy)-5-nitrophthalonitrile | C16H10ClN3O3

4-(4-Chloro-3,5-dimethylphenoxy)-5-nitrophthalonitrile

  • Molecular FormulaC16H10ClN3O3
  • Average mass327.722 Da
  • Monoisotopic mass327.041077 Da
  • ChemSpider ID611301

More details:

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

1,2-Benzenedicarbonitrile, 4-(4-chloro-3,5-dimethylphenoxy)-5-nitro- [ACD/Index Name]
4-(4-Chlor-3,5-dimethylphenoxy)-5-nitrophthalonitril [German] [ACD/IUPAC Name]
4-(4-Chloro-3,5-diméthylphénoxy)-5-nitrophtalonitrile [French] [ACD/IUPAC Name]
4-(4-Chloro-3,5-dimethylphenoxy)-5-nitrophthalonitrile [ACD/IUPAC Name]
282734-58-1 [RN]
4-(4-chloro-3,5-dimethylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile
4-(4-Chloro-3,5-dimethyl-phenoxy)-5-nitro-phthalonitrile
5-(4-chloro-3,5-dimethylphenoxy)-4-nitrobenzene-1,2-dicarbonitrile

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

A2143/0089961 [DBID]
EU-0052306 [DBID]
ZINC00082313 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 485.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±3.0 kJ/mol
    Flash Point: 247.1±28.7 °C
    Index of Refraction: 1.635
    Molar Refractivity: 82.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.29
    ACD/LogD (pH 5.5): 4.22
    ACD/BCF (pH 5.5): 953.73
    ACD/KOC (pH 5.5): 4723.60
    ACD/LogD (pH 7.4): 4.22
    ACD/BCF (pH 7.4): 953.73
    ACD/KOC (pH 7.4): 4723.60
    Polar Surface Area: 103 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 69.2±5.0 dyne/cm
    Molar Volume: 230.1±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-009  (Modified Grain method)
    Subcooled liquid VP: 1.25E-007 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):  0.9414
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027985 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-011  atm-m3/mole
   Group Method:   1.58E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.062E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -8.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9593
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7262  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9108  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0101
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7275
 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):  1.67E-005 Pa (1.25E-007 mm Hg)
  Log Koa (Koawin est  ): 12.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.18 
       Octanol/air (Koa) model:  1.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.867 
       Mackay model           :  0.935 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4096 E-12 cm3/molecule-sec
      Half-Life =     2.426 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.107 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.901 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.537E+004
      Log Koc:  4.404 

 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 = 2.273 (BCF = 187.3)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.708E+006  hours   (2.795E+005 days)
    Half-Life from Model Lake : 7.318E+007  hours   (3.049E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.00274         58.2         1000       
   Water     4.23            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.25            3.89e+004    0          
     Persistence Time: 7.94e+003 hr

    Click to predict properties on the Chemicalize site


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