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Search term: MF = 'C_{21}H_{26}O_{2}'

ChemSpider 2D Image | 4-Pentylphenyl 4-propylbenzoate | C21H26O2

4-Pentylphenyl 4-propylbenzoate

  • Molecular FormulaC21H26O2
  • Average mass310.430 Da
  • Monoisotopic mass310.193268 Da
  • ChemSpider ID149396

More details:






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

256-684-8 [EINECS]
4-(n-propyl)benzoic acid-4'-(n-pentyl)phenol ester
4-Pentylphenyl 4-propylbenzoate [ACD/IUPAC Name]
4-Pentylphenyl-4-propylbenzoat [German] [ACD/IUPAC Name]
4-Propylbenzoate de 4-pentylphényle [French] [ACD/IUPAC Name]
50649-60-0 [RN]
Benzoic acid, 4-propyl-, 4-pentylphenyl ester [ACD/Index Name]
MFCD00041941 [MDL number]
(4-pentylphenyl) 4-propylbenzoate
[50649-60-0]
More...

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

665738_ALDRICH [DBID]
CCRIS 4693 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 433.9±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 183.5±23.1 °C
Index of Refraction: 1.540
Molar Refractivity: 95.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.70
ACD/LogD (pH 5.5): 7.15
ACD/BCF (pH 5.5): 160215.58
ACD/KOC (pH 5.5): 184971.42
ACD/LogD (pH 7.4): 7.15
ACD/BCF (pH 7.4): 160215.58
ACD/KOC (pH 7.4): 184971.42
Polar Surface Area: 26 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 304.5±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) =  7.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.6E-007  (Modified Grain method)
    Subcooled liquid VP: 7.75E-006 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):  0.009472
       log Kow used: 7.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0053752 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.55E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.415E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.09  (KowWin est)
  Log Kaw used:  -2.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9917
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8020  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7608  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2852
   Biowin6 (MITI Non-Linear Model):   0.1793
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3720
 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):  0.00103 Pa (7.75E-006 mm Hg)
  Log Koa (Koawin est  ): 9.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0029 
       Octanol/air (Koa) model:  0.000863 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0949 
       Mackay model           :  0.188 
       Octanol/air (Koa) model:  0.0646 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.7314 E-12 cm3/molecule-sec
      Half-Life =     0.680 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.159 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.916E+005
      Log Koc:  5.282 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.283E-001  L/mol-sec
  Kb Half-Life at pH 8:      62.529  days   
  Kb Half-Life at pH 7:       1.712  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.692 (BCF = 4.921e+004)
       log Kow used: 7.09 (estimated)

 Volatilization from Water:
    Henry LC:  8.55E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.86  hours
    Half-Life from Model Lake :        299  hours   (12.46 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.489           16.3         1000       
   Water     4.05            360          1000       
   Soil      29.7            720          1000       
   Sediment  65.7            3.24e+003    0          
     Persistence Time: 1.23e+003 hr




                    

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