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Search term: MF = 'C_{12}H_{8}Cl_{2}O'
ChemSpider 2D Image | 3,4-Dichlorodiphenyl ether | C12H8Cl2O

3,4-Dichlorodiphenyl ether

  • Molecular FormulaC12H8Cl2O
  • Average mass239.097 Da
  • Monoisotopic mass237.995224 Da
  • ChemSpider ID97776

More details:

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

1,2-Dichlor-4-phenoxybenzol [German] [ACD/IUPAC Name]
1,2-Dichloro-4-phenoxybenzene [ACD/IUPAC Name]
1,2-Dichloro-4-phénoxybenzène [French] [ACD/IUPAC Name]
3,4-Dichlorodiphenyl ether
3,4-Dichlorophenyl phenyl ether
55538-69-7 [RN]
Benzene, 1,2-dichloro-4-phenoxy- [ACD/Index Name]
"3,4-DICHLORODIPHENYL ETHER"
1,2-dichloro-4-(phenoxy)benzene
1,2-dichloro-4-phenoxy-benzene
More...

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

G88T6ZK43L [DBID]
UNII:G88T6ZK43L [DBID]
UNII-G88T6ZK43L [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: 316.0±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.5±3.0 kJ/mol
Flash Point: 111.3±23.1 °C
Index of Refraction: 1.595
Molar Refractivity: 62.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 5.26
ACD/BCF (pH 5.5): 5908.27
ACD/KOC (pH 5.5): 17426.21
ACD/LogD (pH 7.4): 5.26
ACD/BCF (pH 7.4): 5908.27
ACD/KOC (pH 7.4): 17426.21
Polar Surface Area: 9 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 183.9±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) =  5.34
    Log Kow (Exper. database match) =  4.99
       Exper. Ref:  Kurz,J & Ballschmiter,K (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000169  (Modified Grain method)
    VP  (exp database):  6.53E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.003 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.488
       log Kow used: 4.99 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.55 mg/L (25 deg C)
        Exper. Ref:  KURZ,J & BALLSCHMITER,K (1999)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.329 mg/L
    Wat Sol (Exper. database match) =  4.55
       Exper. Ref:  KURZ,J & BALLSCHMITER,K (1999)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.47E-005  atm-m3/mole
   Group Method:   2.03E-004  atm-m3/mole
   Exper Database: 9.00E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.573E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (exp database)
  Log Kaw used:  -2.434  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5289
   Biowin2 (Non-Linear Model)     :   0.4085
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2215  (months      )
   Biowin4 (Primary Survey Model) :   3.2541  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2741
   Biowin6 (MITI Non-Linear Model):   0.0737
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3357
 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):  0.4 Pa (0.003 mm Hg)
  Log Koa (Koawin est  ): 7.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5E-006 
       Octanol/air (Koa) model:  6.52E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000271 
       Mackay model           :  0.0006 
       Octanol/air (Koa) model:  0.000521 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8342 E-12 cm3/molecule-sec
      Half-Life =     2.790 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.476 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000435 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6878
      Log Koc:  3.837 

 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 = 3.142 (BCF = 1388)
       log Kow used: 4.99 (expkow database)

 Volatilization from Water:
    Henry LC:  9E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      11.64  hours
    Half-Life from Model Lake :      256.6  hours   (10.69 days)

 Removal In Wastewater Treatment:
    Total removal:              77.72  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.23  percent
    Total to Air:                0.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.03            67           1000       
   Water     7.35            1.44e+003    1000       
   Soil      69.7            2.88e+003    1000       
   Sediment  22              1.3e+004     0          
     Persistence Time: 1.99e+003 hr

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