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Search term: MF = 'C_{27}H_{20}O_{2}'
ChemSpider 2D Image | MFCD00221837 | C27H20O2

MFCD00221837

  • Molecular FormulaC27H20O2
  • Average mass376.447 Da
  • Monoisotopic mass376.146332 Da
  • ChemSpider ID4834676

  • Double-bond stereo - Double-bond stereo

More details:

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

[1,1'-biphenyl]-3-yl 4-[(E)-2-phenylethenyl]benzoate
3-Biphenylyl 4-[(E)-2-phenylvinyl]benzoate [ACD/IUPAC Name]
3-Biphenylyl-4-[(E)-2-phenylvinyl]benzoat [German] [ACD/IUPAC Name]
4-[(E)-2-Phénylvinyl]benzoate de 3-biphénylyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(E)-2-phenylethenyl]-, [1,1'-biphenyl]-3-yl ester [ACD/Index Name]
MFCD00221837
4-STYRYL-BENZOIC ACID BIPHENYL-3-YL ESTER

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

Density: 1.2±0.1 g/cm3
Boiling Point: 571.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 240.5±24.7 °C
Index of Refraction: 1.669
Molar Refractivity: 119.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.96
ACD/LogD (pH 5.5): 6.96
ACD/BCF (pH 5.5): 114658.13
ACD/KOC (pH 5.5): 145579.50
ACD/LogD (pH 7.4): 6.96
ACD/BCF (pH 7.4): 114658.13
ACD/KOC (pH 7.4): 145579.50
Polar Surface Area: 26 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 321.3±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) =  7.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-010  (Modified Grain method)
    Subcooled liquid VP: 9.82E-009 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):  0.002305
       log Kow used: 7.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00032437 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.385E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.34  (KowWin est)
  Log Kaw used:  -6.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.374
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9987
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5515  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5433  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0962
   Biowin6 (MITI Non-Linear Model):   0.0247
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4205
 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):  1.31E-006 Pa (9.82E-009 mm Hg)
  Log Koa (Koawin est  ): 13.374
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.29 
       Octanol/air (Koa) model:  5.81 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.7851 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  74.3851 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.922 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.726 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.04E+006
      Log Koc:  6.905 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.359E-001  L/mol-sec
  Kb Half-Life at pH 8:      23.883  days   
  Kb Half-Life at pH 7:     238.826  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.344 (BCF = 2.208e+004)
       log Kow used: 7.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.027E+004  hours   (2094 days)
    Half-Life from Model Lake : 5.485E+005  hours   (2.286E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.0199          1.39         1000       
   Water     1.99            900          1000       
   Soil      29.3            1.8e+003     1000       
   Sediment  68.7            8.1e+003     0          
     Persistence Time: 3.11e+003 hr

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