ChemSpider 2D Image | 1,1'-(Dichloromethylene)bis(4-methoxybenzene) | C15H14Cl2O2

1,1'-(Dichloromethylene)bis(4-methoxybenzene)

  • Molecular FormulaC15H14Cl2O2
  • Average mass297.177 Da
  • Monoisotopic mass296.037079 Da
  • ChemSpider ID718164

More details:

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

1,1'-(Dichlormethylen)bis(4-methoxybenzol) [German] [ACD/IUPAC Name]
1,1'-(Dichloromethylene)bis(4-methoxybenzene) [ACD/IUPAC Name]
1,1'-(Dichlorométhylène)bis(4-méthoxybenzène) [French] [ACD/IUPAC Name]
Benzene, 1,1'-(dichloromethylene)bis[4-methoxy- [ACD/Index Name]
1-[dichloro(4-methoxyphenyl)methyl]-4-methoxybenzene
1-[dichloro-(4-methoxyphenyl)methyl]-4-methoxybenzene
17435-03-9 [RN]
AC1LGIT4
AGN-PC-0JWKL9
Bis(4-methoxyphenyl)dichloromethane
More...

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

AB-131/42301689 [DBID]
ZINC00339329 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 405.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.1±3.0 kJ/mol
    Flash Point: 145.3±28.8 °C
    Index of Refraction: 1.564
    Molar Refractivity: 78.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.08
    ACD/LogD (pH 5.5): 4.68
    ACD/BCF (pH 5.5): 2131.63
    ACD/KOC (pH 5.5): 8400.18
    ACD/LogD (pH 7.4): 4.68
    ACD/BCF (pH 7.4): 2131.63
    ACD/KOC (pH 7.4): 8400.18
    Polar Surface Area: 18 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 38.9±3.0 dyne/cm
    Molar Volume: 240.5±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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000101 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):  0.6906
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10066 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.681E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -5.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4632
   Biowin2 (Non-Linear Model)     :   0.1049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8677  (months      )
   Biowin4 (Primary Survey Model) :   3.2186  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3548
   Biowin6 (MITI Non-Linear Model):   0.0360
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0940
 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):  0.0135 Pa (0.000101 mm Hg)
  Log Koa (Koawin est  ): 10.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000223 
       Octanol/air (Koa) model:  0.00288 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00798 
       Mackay model           :  0.0175 
       Octanol/air (Koa) model:  0.187 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.2545 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.410 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.452E+004
      Log Koc:  4.162 

 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 = 3.147 (BCF = 1402)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4854  hours   (202.3 days)
    Half-Life from Model Lake :  5.31E+004  hours   (2212 days)

 Removal In Wastewater Treatment:
    Total removal:              77.70  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.02  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       0.0876          4.82         1000       
   Water     8.66            1.44e+003    1000       
   Soil      64.8            2.88e+003    1000       
   Sediment  26.4            1.3e+004     0          
     Persistence Time: 2.28e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement