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ChemSpider 2D Image | 4-Formylphenyl 4-(heptyloxy)benzoate | C21H24O4

4-Formylphenyl 4-(heptyloxy)benzoate

  • Molecular FormulaC21H24O4
  • Average mass340.413 Da
  • Monoisotopic mass340.167450 Da
  • ChemSpider ID1361666

More details:






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

4-(Heptyloxy)benzoate de 4-formylphényle [French] [ACD/IUPAC Name]
4-Formylphenyl 4-(heptyloxy)benzoate [ACD/IUPAC Name]
4-Formylphenyl-4-(heptyloxy)benzoat [German] [ACD/IUPAC Name]
Benzoic acid, 4-(heptyloxy)-, 4-formylphenyl ester [ACD/Index Name]
(4-formylphenyl) 4-heptoxybenzoate
56800-32-9 [RN]
AC1LVUSA
AGN-PC-0K8I2X
AKOS003502084
CTK6E0957
More...

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

AA-516/33241005 [DBID]
ZINC02022966 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 493.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 215.4±24.6 °C
Index of Refraction: 1.558
Molar Refractivity: 99.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.57
ACD/LogD (pH 5.5): 6.41
ACD/BCF (pH 5.5): 43571.75
ACD/KOC (pH 5.5): 72832.58
ACD/LogD (pH 7.4): 6.41
ACD/BCF (pH 7.4): 43571.75
ACD/KOC (pH 7.4): 72832.58
Polar Surface Area: 53 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 307.6±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) =  5.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-008  (Modified Grain method)
    Subcooled liquid VP: 7.45E-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):  0.08043
       log Kow used: 5.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.087883 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.387E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.79  (KowWin est)
  Log Kaw used:  -6.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2846
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8496  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1284  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0124
   Biowin6 (MITI Non-Linear Model):   0.9409
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3037
 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):  9.93E-005 Pa (7.45E-007 mm Hg)
  Log Koa (Koawin est  ): 12.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0302 
       Octanol/air (Koa) model:  0.356 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.522 
       Mackay model           :  0.707 
       Octanol/air (Koa) model:  0.966 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.7912 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.386 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.614 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9355
      Log Koc:  3.971 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.797E-001  L/mol-sec
  Kb Half-Life at pH 8:      28.680  days   
  Kb Half-Life at pH 7:     286.802  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.758 (BCF = 5728)
       log Kow used: 5.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.039E+005  hours   (4328 days)
    Half-Life from Model Lake : 1.133E+006  hours   (4.722E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.01  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.25  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       0.121           4.77         1000       
   Water     8.28            360          1000       
   Soil      47.7            720          1000       
   Sediment  43.9            3.24e+003    0          
     Persistence Time: 1.01e+003 hr




                    

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