ChemSpider 2D Image | Biphenyl dimethyl dicarboxylate | C16H14O4

Biphenyl dimethyl dicarboxylate

  • Molecular FormulaC16H14O4
  • Average mass270.280 Da
  • Monoisotopic mass270.089203 Da
  • ChemSpider ID12551

More details:

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

(1,1'-Biphenyl)-4,4'-dicarboxylic acid, dimethyl ester
[1,1'-Biphenyl]-4,4'-dicarboxylic acid, dimethyl ester [ACD/Index Name]
212-341-4 [EINECS]
4,4'-Biphényldicarboxylate de diméthyle [French] [ACD/IUPAC Name]
4,4'-Biphenyldicarboxylic acid, dimethyl ester
792-74-5 [RN]
Biphenyl dimethyl dicarboxylate
Dimethyl (1,1'-biphenyl)-4,4'-dicarboxylate
Dimethyl 4,4'-biphenyldicarboxylate [ACD/IUPAC Name]
Dimethyl biphenyl-4,4'-dicarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

K61BXA0U9C [DBID]
437905_ALDRICH [DBID]
HSDB 5754 [DBID]
Maybridge1_001712 [DBID]
UNII:K61BXA0U9C [DBID]
UNII-K61BXA0U9C [DBID]
ZINC00132343 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 407.0±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 204.7±25.2 °C
Index of Refraction: 1.559
Molar Refractivity: 74.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 277.96
ACD/KOC (pH 5.5): 1954.39
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 277.96
ACD/KOC (pH 7.4): 1954.39
Polar Surface Area: 53 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 230.5±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-005  (Modified Grain method)
    Subcooled liquid VP: 5.28E-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):  21.53
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.168 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-008  atm-m3/mole
   Group Method:   4.88E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.211E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -6.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9672
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8823  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9157  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6621
   Biowin6 (MITI Non-Linear Model):   0.6491
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2572
 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):  0.00704 Pa (5.28E-005 mm Hg)
  Log Koa (Koawin est  ): 9.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000426 
       Octanol/air (Koa) model:  0.00094 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0152 
       Mackay model           :  0.033 
       Octanol/air (Koa) model:  0.0699 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6118 E-12 cm3/molecule-sec
      Half-Life =     4.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    49.144 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0241 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1372
      Log Koc:  3.137 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.618E-002  L/mol-sec
  Kb Half-Life at pH 8:     105.306  days   
  Kb Half-Life at pH 7:       2.883  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.939 (BCF = 86.92)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.972E+005  hours   (8219 days)
    Half-Life from Model Lake : 2.152E+006  hours   (8.966E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.0838          98.3         1000       
   Water     16.4            360          1000       
   Soil      82.9            720          1000       
   Sediment  0.631           3.24e+003    0          
     Persistence Time: 774 hr

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