ChemSpider 2D Image | 2-Isopropyl-5-methylphenyl 2-(4-biphenylyl)butanoate | C26H28O2

2-Isopropyl-5-methylphenyl 2-(4-biphenylyl)butanoate

  • Molecular FormulaC26H28O2
  • Average mass372.499 Da
  • Monoisotopic mass372.208923 Da
  • ChemSpider ID181885

More details:

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

[1,1'-Biphenyl]-4-acetic acid, α-ethyl-, 5-methyl-2-(1-methylethyl)phenyl ester [ACD/Index Name]
2-(4-Biphénylyl)butanoate de 2-isopropyl-5-méthylphényle [French] [ACD/IUPAC Name]
2-Isopropyl-5-methylphenyl 2-(4-biphenylyl)butanoate [ACD/IUPAC Name]
2-Isopropyl-5-methylphenyl-2-(4-biphenylyl)butanoat [German] [ACD/IUPAC Name]
20724-13-4 [RN]
23616-14-0 [RN]
2-Isopropyl-5-methylphenyl 2-([1,1'-biphenyl]-4-yl)butanoate
4-Biphenylacetic acid, α-ethyl-, thymyl ester
5-METHYL-2-(PROPAN-2-YL)PHENYL 2-(BIPHENYL-4-YL)BUTANOATE
Thymyl α-ethyl-4-biphenylacetate
More...

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

BRN 2017453 [DBID]
SAS 552 [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: 498.7±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 153.3±14.6 °C
Index of Refraction: 1.565
Molar Refractivity: 115.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.74
ACD/LogD (pH 5.5): 6.85
ACD/BCF (pH 5.5): 93968.21
ACD/KOC (pH 5.5): 126252.27
ACD/LogD (pH 7.4): 6.85
ACD/BCF (pH 7.4): 93968.21
ACD/KOC (pH 7.4): 126252.27
Polar Surface Area: 26 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 353.2±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) =  7.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-009  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  0.0007011
       log Kow used: 7.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00017655 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.706E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.97  (KowWin est)
  Log Kaw used:  -4.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0365
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3136  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3386  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1189
   Biowin6 (MITI Non-Linear Model):   0.0465
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6663
 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):  1.67E-005 Pa (1.25E-007 mm Hg)
  Log Koa (Koawin est  ): 12.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.18 
       Octanol/air (Koa) model:  0.369 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.867 
       Mackay model           :  0.935 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.2474 E-12 cm3/molecule-sec
      Half-Life =     0.586 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.034 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.901 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.073E+006
      Log Koc:  6.488 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.183E-002  L/mol-sec
  Kb Half-Life at pH 8:      98.035  days   
  Kb Half-Life at pH 7:       2.684  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.476 (BCF = 2993)
       log Kow used: 7.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      745.4  hours   (31.06 days)
    Half-Life from Model Lake :       8293  hours   (345.6 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.113           14.1         1000       
   Water     1.81            900          1000       
   Soil      32.6            1.8e+003     1000       
   Sediment  65.5            8.1e+003     0          
     Persistence Time: 3.4e+003 hr

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