ChemSpider 2D Image | Bifendate | C20H18O10

Bifendate

  • Molecular FormulaC20H18O10
  • Average mass418.351 Da
  • Monoisotopic mass418.089996 Da
  • ChemSpider ID9886140

More details:






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

[4,4'-Bi-1,3-benzodioxole]-5,6'-dicarboxylic acid, 7,7'-dimethoxy-, dimethyl ester [ACD/Index Name]
7,7'-Diméthoxy-4,4'-bi-1,3-benzodioxole-5,6'-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
Bifendate
Dimethyl 7,7'-dimethoxy-4,4'-bi-1,3-benzodioxole-5,6'-dicarboxylate [ACD/IUPAC Name]
Dimethyl-7,7'-dimethoxy-4,4'-bi-1,3-benzodioxol-5,6'-dicarboxylat [German] [ACD/IUPAC Name]
128229-60-7 [RN]
73536-69-3 [RN]
Bifendatatum
Bifendate(4,4-Dimethoxy-5,5',6,6'-di(methoxymethenyl)-2,2-Dimethoxy Carboxylbiphenyl)
MFCD01751431 [MDL number]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 607.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 266.2±31.5 °C
Index of Refraction: 1.580
Molar Refractivity: 100.1±0.3 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.08
ACD/KOC (pH 5.5): 388.37
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.08
ACD/KOC (pH 7.4): 388.37
Polar Surface Area: 108 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 300.9±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-010  (Modified Grain method)
    Subcooled liquid VP: 1.84E-008 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):  1.589
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.089245 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.12E-017  atm-m3/mole
   Group Method:   5.60E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.097E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -14.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6882
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2063  (months      )
   Biowin4 (Primary Survey Model) :   4.1648  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.3839
   Biowin6 (MITI Non-Linear Model):   0.9832
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4987
 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):  2.45E-006 Pa (1.84E-008 mm Hg)
  Log Koa (Koawin est  ): 18.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22 
       Octanol/air (Koa) model:  3.79E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.0670 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.848 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.852E+004
      Log Koc:  4.455 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.294E-001  L/mol-sec
  Kb Half-Life at pH 8:      34.975  days   
  Kb Half-Life at pH 7:     349.754  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.159 (BCF = 144.2)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2141  hours   (89.19 days)
    Half-Life from Model Lake : 2.352E+004  hours   (980.1 days)

 Removal In Wastewater Treatment:
    Total removal:              18.78  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.52  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.113           5.7          1000       
   Water     12.6            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  1.84            1.3e+004     0          
     Persistence Time: 1.85e+003 hr




                    

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