ChemSpider 2D Image | 2,2'-Dimethoxy-1,1'-binaphthalene-3,3'-dicarbonyl dichloride | C24H16Cl2O4

2,2'-Dimethoxy-1,1'-binaphthalene-3,3'-dicarbonyl dichloride

  • Molecular FormulaC24H16Cl2O4
  • Average mass439.287 Da
  • Monoisotopic mass438.042572 Da
  • ChemSpider ID9514566

More details:

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

[1,1'-Binaphthalene]-3,3'-dicarbonyl dichloride, 2,2'-dimethoxy- [ACD/Index Name]
2,2'-Dimethoxy-1,1'-binaphthalene-3,3'-dicarbonyl dichloride [ACD/IUPAC Name]
2,2'-Dimethoxy-1,1'-binaphthalin-3,3'-dicarbonyldichlorid [German] [ACD/IUPAC Name]
Dichlorure de 2,2'-diméthoxy-1,1'-binaphtalène-3,3'-dicarbonyle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 562.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.6±3.0 kJ/mol
Flash Point: 198.2±29.1 °C
Index of Refraction: 1.666
Molar Refractivity: 120.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 5.33
ACD/BCF (pH 5.5): 6604.20
ACD/KOC (pH 5.5): 18872.02
ACD/LogD (pH 7.4): 5.33
ACD/BCF (pH 7.4): 6604.20
ACD/KOC (pH 7.4): 18872.02
Polar Surface Area: 53 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 323.8±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):  577.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-012  (Modified Grain method)
    Subcooled liquid VP: 2.9E-010 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):  0.00532
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020585 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.24E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.173E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -9.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8022
   Biowin2 (Non-Linear Model)     :   0.7803
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1121  (months      )
   Biowin4 (Primary Survey Model) :   3.3682  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1213
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0787
 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):  3.87E-008 Pa (2.9E-010 mm Hg)
  Log Koa (Koawin est  ): 14.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  77.6 
       Octanol/air (Koa) model:  105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.8004 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.368 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.291E+004
      Log Koc:  4.633 

 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 = 3.272 (BCF = 1869)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  8.24E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.489E+008  hours   (6.205E+006 days)
    Half-Life from Model Lake : 1.625E+009  hours   (6.769E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       0.0351          2.74         1000       
   Water     7.03            1.44e+003    1000       
   Soil      62.6            2.88e+003    1000       
   Sediment  30.3            1.3e+004     0          
     Persistence Time: 2.71e+003 hr

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