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ChemSpider 2D Image | 3,3'-Dimethyl-4-biphenylyl 3-methylbenzoate | C22H20O2

3,3'-Dimethyl-4-biphenylyl 3-methylbenzoate

  • Molecular FormulaC22H20O2
  • Average mass316.393 Da
  • Monoisotopic mass316.146332 Da
  • ChemSpider ID1298486

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

3,3'-Dimethyl-4-biphenylyl 3-methylbenzoate [ACD/IUPAC Name]
3,3'-Dimethyl-4-biphenylyl-3-methylbenzoat [German] [ACD/IUPAC Name]
3-Méthylbenzoate de 3,3'-diméthyl-4-biphénylyle [French] [ACD/IUPAC Name]
3-Methyl-benzoic acid 3,3'-dimethyl-biphenyl-4-yl ester
Benzoic acid, 3-methyl-, 3,3'-dimethyl[1,1'-biphenyl]-4-yl ester [ACD/Index Name]
[2-methyl-4-(3-methylphenyl)phenyl] 3-methylbenzoate
2-methyl-4-(3-methylphenyl)phenyl 3-methylbenzoate
3,3'-dimethyl[1,1'-biphenyl]-4-yl 3-methylbenzoate
3,3'-dimethyl-[1,1'-biphenyl]-4-yl 3-methylbenzoate
301209-18-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/32388033 [DBID]
BAS 00121029 [DBID]
ZINC01840545 [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: 492.7±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±3.0 kJ/mol
    Flash Point: 208.6±25.9 °C
    Index of Refraction: 1.591
    Molar Refractivity: 97.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.73
    ACD/LogD (pH 5.5): 6.08
    ACD/BCF (pH 5.5): 24426.29
    ACD/KOC (pH 5.5): 48129.75
    ACD/LogD (pH 7.4): 6.08
    ACD/BCF (pH 7.4): 24426.29
    ACD/KOC (pH 7.4): 48129.75
    Polar Surface Area: 26 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 42.1±3.0 dyne/cm
    Molar Volume: 287.0±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) =  6.45
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  441.46  (Adapted Stein & Brown method)
        Melting Pt (deg C):  167.13  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.74E-008  (Modified Grain method)
        Subcooled liquid VP: 8E-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):  0.03047
           log Kow used: 6.45 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.010281 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.32E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.744E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.45  (KowWin est)
      Log Kaw used:  -4.268  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.718
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9351
       Biowin2 (Non-Linear Model)     :   0.9870
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4156  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4146  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3294
       Biowin6 (MITI Non-Linear Model):   0.1280
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1571
     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):  0.000107 Pa (8E-007 mm Hg)
      Log Koa (Koawin est  ): 10.718
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0281 
           Octanol/air (Koa) model:  0.0128 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.504 
           Mackay model           :  0.692 
           Octanol/air (Koa) model:  0.506 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  17.9252 E-12 cm3/molecule-sec
          Half-Life =     0.597 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     7.160 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.598 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.77E+005
          Log Koc:  5.442 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  2.966E-001  L/mol-sec
      Kb Half-Life at pH 8:      27.045  days   
      Kb Half-Life at pH 7:     270.447  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 4.267 (BCF = 1.85e+004)
           log Kow used: 6.45 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.32E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      790.8  hours   (32.95 days)
        Half-Life from Model Lake :       8776  hours   (365.7 days)
    
     Removal In Wastewater Treatment:
        Total removal:              93.36  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    92.59  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       0.144           14.3         1000       
       Water     2.61            900          1000       
       Soil      34.5            1.8e+003     1000       
       Sediment  62.8            8.1e+003     0          
         Persistence Time: 3.04e+003 hr
    
    
    
    
                        

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