ChemSpider 2D Image | Diethyl 4,4'-biphenyldicarboxylate | C18H18O4

Diethyl 4,4'-biphenyldicarboxylate

  • Molecular FormulaC18H18O4
  • Average mass298.333 Da
  • Monoisotopic mass298.120514 Da
  • ChemSpider ID229633

More details:

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

[1,1'-Biphenyl]-4,4'-dicarboxylic acid, diethyl ester [ACD/Index Name]
4,4'-Biphényldicarboxylate de diéthyle [French] [ACD/IUPAC Name]
47230-38-6 [RN]
Biphenyl-4,4'-dicarboxylic acid diethyl ester
Diethyl 4,4'-biphenyldicarboxylate [ACD/IUPAC Name]
DIETHYL BIPHENYL-4,4'-DICARBOXYLATE
Diethyl-4,4'-biphenyldicarboxylat [German] [ACD/IUPAC Name]
MFCD00017270 [MDL number]
[1,1'-Biphenyl]-4,4'-dicarboxylicacid, 4,4'-diethyl ester
[1,1'-Biphenyl]-4,4'-dicarboxylicacid,4,4'-diethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NSC93978 [DBID]
ZINC00394782 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 431.3±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 215.0±25.2 °C
Index of Refraction: 1.548
Molar Refractivity: 83.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.77
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 1242.14
ACD/KOC (pH 5.5): 5706.96
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 1242.14
ACD/KOC (pH 7.4): 5706.96
Polar Surface Area: 53 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 263.5±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.54E-006  (Modified Grain method)
    Subcooled liquid VP: 1.46E-005 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):  2.153
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6457 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-008  atm-m3/mole
   Group Method:   8.88E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.192E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -5.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.317
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9539
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8203  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8752  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6774
   Biowin6 (MITI Non-Linear Model):   0.6602
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3092
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00195 Pa (1.46E-005 mm Hg)
  Log Koa (Koawin est  ): 10.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00154 
       Octanol/air (Koa) model:  0.00509 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0527 
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  0.29 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5134 E-12 cm3/molecule-sec
      Half-Life =     1.940 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.280 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0812 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4668
      Log Koc:  3.669 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.195E-002  L/mol-sec
  Kb Half-Life at pH 8:     111.494  days   
  Kb Half-Life at pH 7:       3.053  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.695 (BCF = 495.9)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  8.88E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.139E+005  hours   (4745 days)
    Half-Life from Model Lake : 1.243E+006  hours   (5.177E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.145           46.6         1000       
   Water     15.4            360          1000       
   Soil      79.7            720          1000       
   Sediment  4.82            3.24e+003    0          
     Persistence Time: 791 hr

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