ChemSpider 2D Image | 1,3-Dichloro-5-(4-nitrophenoxy)benzene | C12H7Cl2NO3

1,3-Dichloro-5-(4-nitrophenoxy)benzene

  • Molecular FormulaC12H7Cl2NO3
  • Average mass284.095 Da
  • Monoisotopic mass282.980286 Da
  • ChemSpider ID118799

More details:

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

1,3-Dichlor-5-(4-nitrophenoxy)benzol [German] [ACD/IUPAC Name]
1,3-Dichloro-5-(4-nitrophenoxy)benzene [ACD/IUPAC Name]
1,3-Dichloro-5-(4-nitrophénoxy)benzène [French] [ACD/IUPAC Name]
21105-77-1 [RN]
3,5-dichlorophenyl p-nitrophenyl ether
3,5-Dichlorophenyl-4-nitrophenyl ether
Benzene, 1,3-dichloro-5-(4-nitrophenoxy)- [ACD/Index Name]
Ether, 3,5-dichlorophenyl p-nitrophenyl
21647-15-4 [RN]
3,5-Dichlorophenyl 4'-nitrophenyl ether

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

Density: 1.5±0.1 g/cm3
Boiling Point: 378.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.2±3.0 kJ/mol
Flash Point: 182.7±26.5 °C
Index of Refraction: 1.623
Molar Refractivity: 69.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.37
ACD/LogD (pH 5.5): 5.31
ACD/BCF (pH 5.5): 6396.01
ACD/KOC (pH 5.5): 18444.25
ACD/LogD (pH 7.4): 5.31
ACD/BCF (pH 7.4): 6396.01
ACD/KOC (pH 7.4): 18444.25
Polar Surface Area: 55 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 195.8±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-006  (Modified Grain method)
    Subcooled liquid VP: 3.2E-005 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):  0.2443
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.63506 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-007  atm-m3/mole
   Group Method:   1.69E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.535E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -4.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.142
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0743
   Biowin2 (Non-Linear Model)     :   0.0049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9304  (months      )
   Biowin4 (Primary Survey Model) :   3.0759  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0555
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6725
 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):  0.00427 Pa (3.2E-005 mm Hg)
  Log Koa (Koawin est  ): 10.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000703 
       Octanol/air (Koa) model:  0.0034 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0248 
       Mackay model           :  0.0533 
       Octanol/air (Koa) model:  0.214 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1974 E-12 cm3/molecule-sec
      Half-Life =     4.868 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    58.411 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.039 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7770
      Log Koc:  3.890 

 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 = 3.270 (BCF = 1863)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      585.7  hours   (24.4 days)
    Half-Life from Model Lake :       6530  hours   (272.1 days)

 Removal In Wastewater Treatment:
    Total removal:              82.18  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.694           117          1000       
   Water     7.41            1.44e+003    1000       
   Soil      60              2.88e+003    1000       
   Sediment  31.9            1.3e+004     0          
     Persistence Time: 2.58e+003 hr

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