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ChemSpider 2D Image | 4-(4-Formyl-3-methoxyphenoxy)butanoate | C12H13O5

4-(4-Formyl-3-methoxyphenoxy)butanoate

  • Molecular FormulaC12H13O5
  • Average mass237.229 Da
  • Monoisotopic mass237.076843 Da
  • ChemSpider ID5370897

  • Charge - Charge

More details:

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

4-(4-Formyl-3-methoxyphenoxy)butanoat [German] [ACD/IUPAC Name]
4-(4-Formyl-3-methoxyphenoxy)butanoate [ACD/IUPAC Name]
4-(4-Formyl-3-méthoxyphénoxy)butanoate [French] [ACD/IUPAC Name]
Butanoic acid, 4-(4-formyl-3-methoxyphenoxy)-, ion(1-) [ACD/Index Name]
309964-23-6 [RN]

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

ZINC02244156 [DBID]

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

Density:
Boiling Point: 461.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 180.1±19.4 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 1.20
ACD/KOC (pH 5.5): 21.20
ACD/LogD (pH 7.4): -1.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-006  (Modified Grain method)
    Subcooled liquid VP: 2.47E-005 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):  1079
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1983.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.16E-013  atm-m3/mole
   Group Method:   3.46E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.375E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -10.599  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2553
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9434  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2405  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1597
   Biowin6 (MITI Non-Linear Model):   0.9790
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2136
 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):  0.00329 Pa (2.47E-005 mm Hg)
  Log Koa (Koawin est  ): 12.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000911 
       Octanol/air (Koa) model:  1.26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0319 
       Mackay model           :  0.0679 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.2159 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.186 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0499 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.612E+007  hours   (1.088E+006 days)
    Half-Life from Model Lake : 2.849E+008  hours   (1.187E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       0.000678        2.37         1000       
   Water     21.7            360          1000       
   Soil      78.2            720          1000       
   Sediment  0.0868          3.24e+003    0          
     Persistence Time: 720 hr

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