ChemSpider 2D Image | 4-Biphenylyl methyl succinate | C17H16O4

4-Biphenylyl methyl succinate

  • Molecular FormulaC17H16O4
  • Average mass284.306 Da
  • Monoisotopic mass284.104858 Da
  • ChemSpider ID630188

More details:






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

4-Biphenylyl methyl succinate [ACD/IUPAC Name]
4-Biphenylyl-methyl-succinat [German] [ACD/IUPAC Name]
Biphenyl-4-yl methyl succinate
Butanedioic acid, [1,1'-biphenyl]-4-yl methyl ester [ACD/Index Name]
Succinate de 4-biphénylyle et de méthyle [French] [ACD/IUPAC Name]
1-[1,1'-biphenyl]-4-yl 4-methyl succinate
1-O-methyl 4-O-(4-phenylphenyl) butanedioate
306325-31-5 [RN]
AC1LF2IQ
AGN-PC-0JVG99
More...

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

AN-329/09394012 [DBID]
BIM-0014377.P001 [DBID]
CBMicro_014316 [DBID]
ZINC00125244 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 431.9±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 217.7±25.2 °C
Index of Refraction: 1.547
Molar Refractivity: 77.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 204.12
ACD/KOC (pH 5.5): 1566.81
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 204.12
ACD/KOC (pH 7.4): 1566.81
Polar Surface Area: 53 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 245.3±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-005  (Modified Grain method)
    Subcooled liquid VP: 2.78E-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):  19.44
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5549 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.791E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -6.193  (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)         :   1.0886
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8733  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9004  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7270
   Biowin6 (MITI Non-Linear Model):   0.7631
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5115
 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):  0.00371 Pa (2.78E-005 mm Hg)
  Log Koa (Koawin est  ): 9.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000809 
       Octanol/air (Koa) model:  0.00094 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0284 
       Mackay model           :  0.0608 
       Octanol/air (Koa) model:  0.0699 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8053 E-12 cm3/molecule-sec
      Half-Life =     1.572 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.861 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0446 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2640
      Log Koc:  3.422 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.161E-001  L/mol-sec
  Kb Half-Life at pH 8:      15.544  days   
  Kb Half-Life at pH 7:     155.439  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.907 (BCF = 80.69)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.288E+004  hours   (2620 days)
    Half-Life from Model Lake : 6.861E+005  hours   (2.859E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.247           37.7         1000       
   Water     17.1            360          1000       
   Soil      82.1            720          1000       
   Sediment  0.607           3.24e+003    0          
     Persistence Time: 735 hr




                    

Click to predict properties on the Chemicalize site






Advertisement