ChemSpider 2D Image | MFCD00785334 | C21H18O4

MFCD00785334

  • Molecular FormulaC21H18O4
  • Average mass334.365 Da
  • Monoisotopic mass334.120514 Da
  • ChemSpider ID603864

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

(1,1'-BIPHENYL)-4-YL 3,4-DIMETHOXYBENZOATE
[1,1'-Biphenyl]-4-yl 3,4-dimethoxybenzoate
3,4-Diméthoxybenzoate de 4-biphénylyle [French] [ACD/IUPAC Name]
329219-52-5 [RN]
4-Biphenylyl 3,4-dimethoxybenzoate [ACD/IUPAC Name]
4-Biphenylyl-3,4-dimethoxybenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 3,4-dimethoxy-, [1,1'-biphenyl]-4-yl ester [ACD/Index Name]
MFCD00785334
(4-phenylphenyl) 3,4-dimethoxybenzoate
3,4-Dimethoxy-benzoic acid biphenyl-4-yl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00064794 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 502.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.1±3.0 kJ/mol
Flash Point: 221.1±30.2 °C
Index of Refraction: 1.585
Molar Refractivity: 95.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 3364.93
ACD/KOC (pH 5.5): 11646.73
ACD/LogD (pH 7.4): 4.94
ACD/BCF (pH 7.4): 3364.93
ACD/KOC (pH 7.4): 11646.73
Polar Surface Area: 45 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 286.1±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-008  (Modified Grain method)
    Subcooled liquid VP: 3.92E-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):  1.209
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.090645 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.221E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -6.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1544
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5062  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7534  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5510
   Biowin6 (MITI Non-Linear Model):   0.3646
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2778
 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):  5.23E-005 Pa (3.92E-007 mm Hg)
  Log Koa (Koawin est  ): 11.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0574 
       Octanol/air (Koa) model:  0.0491 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.675 
       Mackay model           :  0.821 
       Octanol/air (Koa) model:  0.797 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.4913 E-12 cm3/molecule-sec
      Half-Life =     0.437 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.241 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.748 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.304E+004
      Log Koc:  4.519 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.434E-001  L/mol-sec
  Kb Half-Life at pH 8:      10.792  days   
  Kb Half-Life at pH 7:     107.915  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.730 (BCF = 536.4)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.103E+005  hours   (1.293E+004 days)
    Half-Life from Model Lake : 3.385E+006  hours   (1.411E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       0.065           10.5         1000       
   Water     11.1            900          1000       
   Soil      81.5            1.8e+003     1000       
   Sediment  7.41            8.1e+003     0          
     Persistence Time: 1.76e+003 hr




                    

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