ChemSpider 2D Image | 4-(4-Chloro-3,5-dimethylphenoxy)phthalonitrile | C16H11ClN2O

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

  • Molecular FormulaC16H11ClN2O
  • Average mass282.724 Da
  • Monoisotopic mass282.056000 Da
  • ChemSpider ID770685

More details:






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

1,2-Benzenedicarbonitrile, 4-(4-chloro-3,5-dimethylphenoxy)- [ACD/Index Name]
4-(4-Chlor-3,5-dimethylphenoxy)phthalonitril [German] [ACD/IUPAC Name]
4-(4-Chloro-3,5-diméthylphénoxy)phtalonitrile [French] [ACD/IUPAC Name]
4-(4-Chloro-3,5-dimethylphenoxy)phthalonitrile [ACD/IUPAC Name]
4-(4-chloro-3,5-dimethylphenoxy)benzene-1,2-dicarbonitrile

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

AK-968/13010051 [DBID]
ZINC00453309 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 444.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.2±3.0 kJ/mol
Flash Point: 222.7±28.7 °C
Index of Refraction: 1.615
Molar Refractivity: 76.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1646.43
ACD/KOC (pH 5.5): 6982.31
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1646.43
ACD/KOC (pH 7.4): 6982.31
Polar Surface Area: 57 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 59.1±5.0 dyne/cm
Molar Volume: 218.8±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-007  (Modified Grain method)
    Subcooled liquid VP: 2.99E-006 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):  0.5682
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.060032 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.93E-009  atm-m3/mole
   Group Method:   1.90E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.398E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -6.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.272
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2858
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9952  (months      )
   Biowin4 (Primary Survey Model) :   3.0841  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3397
   Biowin6 (MITI Non-Linear Model):   0.0547
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6089
 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):  0.000399 Pa (2.99E-006 mm Hg)
  Log Koa (Koawin est  ): 11.272
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00753 
       Octanol/air (Koa) model:  0.0459 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.214 
       Mackay model           :  0.376 
       Octanol/air (Koa) model:  0.786 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.9766 E-12 cm3/molecule-sec
      Half-Life =     1.790 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.476 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.295 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.155E+004
      Log Koc:  4.333 

 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 = 3.059 (BCF = 1147)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.182E+004  hours   (2159 days)
    Half-Life from Model Lake : 5.654E+005  hours   (2.356E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       0.0809          43           1000       
   Water     7.02            1.44e+003    1000       
   Soil      76.5            2.88e+003    1000       
   Sediment  16.4            1.3e+004     0          
     Persistence Time: 3.11e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement