ChemSpider 2D Image | MFCD00092056 | C22H19ClO3

MFCD00092056

  • Molecular FormulaC22H19ClO3
  • Average mass366.837 Da
  • Monoisotopic mass366.102264 Da
  • ChemSpider ID4404242

More details:

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

1,3-Dioxolane, 2-[1,1'-biphenyl]-4-yl-4-[(4-chlorophenoxy)methyl]- [ACD/Index Name]
2-(4-BIPHENYLYL)-4-(4-CHLOROPHENOXYMETHYL)-1,3-DIOXOLANE
2-(4-Biphenylyl)-4-[(4-chlorophenoxy)methyl]-1,3-dioxolane [ACD/IUPAC Name]
2-(4-Biphénylyl)-4-[(4-chlorophénoxy)méthyl]-1,3-dioxolane [French] [ACD/IUPAC Name]
2-(4-Biphenylyl)-4-[(4-chlorphenoxy)methyl]-1,3-dioxolan [German] [ACD/IUPAC Name]
33583-84-5 [RN]
MFCD00092056
2-([1,1'-Biphenyl]-4-yl)-4-((4-chlorophenoxy)methyl)-1,3-dioxolane
4-(4-chlorophenoxymethyl)-2-(4-phenylphenyl)-1,3-dioxolane
4-[(4-chlorophenoxy)methyl]-2-(4-phenylphenyl)-1,3-dioxolane

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

Density: 1.2±0.1 g/cm3
Boiling Point: 514.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 173.4±30.2 °C
Index of Refraction: 1.591
Molar Refractivity: 101.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.04
ACD/LogD (pH 5.5): 5.61
ACD/BCF (pH 5.5): 10887.80
ACD/KOC (pH 5.5): 26991.75
ACD/LogD (pH 7.4): 5.61
ACD/BCF (pH 7.4): 10887.80
ACD/KOC (pH 7.4): 26991.75
Polar Surface Area: 28 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 301.7±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-009  (Modified Grain method)
    Subcooled liquid VP: 1.09E-007 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):  0.121
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021707 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.88E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.617E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -7.619  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.009
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0442
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1284  (months      )
   Biowin4 (Primary Survey Model) :   3.2157  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0038
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9466
 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):  1.45E-005 Pa (1.09E-007 mm Hg)
  Log Koa (Koawin est  ): 13.009
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.206 
       Octanol/air (Koa) model:  2.51 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.882 
       Mackay model           :  0.943 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.2375 E-12 cm3/molecule-sec
      Half-Life =     0.259 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.112 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.912 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.757E+004
      Log Koc:  4.245 

 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 = 3.454 (BCF = 2843)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  5.88E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.907E+006  hours   (7.946E+004 days)
    Half-Life from Model Lake : 2.081E+007  hours   (8.669E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       0.0171          6.23         1000       
   Water     4.79            1.44e+003    1000       
   Soil      62.1            2.88e+003    1000       
   Sediment  33.1            1.3e+004     0          
     Persistence Time: 3.77e+003 hr

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