ChemSpider 2D Image | Bifendate | C20H18O10

Bifendate

  • Molecular FormulaC20H18O10
  • Average mass418.351 Da
  • Monoisotopic mass418.089996 Da
  • ChemSpider ID97286

More details:

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

[4,4'-Bi-1,3-benzodioxole]-5,5'-dicarboxylic acid, 7,7'-dimethoxy-, dimethyl ester [ACD/Index Name]
0G32E321W1
7,7'-Diméthoxy-4,4'-bi-1,3-benzodioxole-5,5'-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
73536-69-3 [RN]
Bifendate
Dimethyl 7,7'-dimethoxy-[4,4'-bibenzo[d][1,3]dioxole]-5,5'-dicarboxylate
Dimethyl 7,7'-dimethoxy-4,4'-bi-1,3-benzodioxole-5,5'-dicarboxylate [ACD/IUPAC Name]
Dimethyl 7,7'-dimethoxy-4,4'-bibenzo[d][1,3]dioxole-5,5'-dicarboxylate
Dimethyl-7,7'-dimethoxy-4,4'-bi-1,3-benzodioxol-5,5'-dicarboxylat [German] [ACD/IUPAC Name]
MFCD01751431 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS057851 [DBID]
AIDS-057851 [DBID]
BRN 5461320 [DBID]
CCRIS 7767 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 606.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.2±3.0 kJ/mol
    Flash Point: 265.9±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: 2.23
    ACD/LogD (pH 5.5): 2.10
    ACD/BCF (pH 5.5): 23.11
    ACD/KOC (pH 5.5): 329.49
    ACD/LogD (pH 7.4): 2.10
    ACD/BCF (pH 7.4): 23.11
    ACD/KOC (pH 7.4): 329.49
    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 =  71.2991 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.800 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 :  2.678E-001  L/mol-sec
  Kb Half-Life at pH 8:      29.954  days   
  Kb Half-Life at pH 7:     299.538  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       0.0816          3.6          1000       
   Water     13              1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  1.9             1.3e+004     0          
     Persistence Time: 1.77e+003 hr

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