ChemSpider 2D Image | ASINEX-REAG BAS 13318158 | C13H18O3

ASINEX-REAG BAS 13318158

  • Molecular FormulaC13H18O3
  • Average mass222.280 Da
  • Monoisotopic mass222.125595 Da
  • ChemSpider ID4985626

More details:

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

4-(4-Ethoxy-3-methylphenyl)butanoic acid [ACD/IUPAC Name]
4-(4-Ethoxy-3-methylphenyl)butansäure [German] [ACD/IUPAC Name]
878431-90-4 [RN]
Acide 4-(4-éthoxy-3-méthylphényl)butanoïque [French] [ACD/IUPAC Name]
ASINEX-REAG BAS 13318158
Benzenebutanoic acid, 4-ethoxy-3-methyl- [ACD/Index Name]
[878431-90-4] [RN]
4-(4-Ethoxy-3-methyl-phenyl)-butyric acid
4-(4-Ethoxy-3-methyl-phenyl)-butyricacid
MFCD06810378 [MDL number]

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

BAS 13318158 [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: 357.3±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 63.6±3.0 kJ/mol
    Flash Point: 131.9±17.2 °C
    Index of Refraction: 1.519
    Molar Refractivity: 62.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.33
    ACD/LogD (pH 5.5): 2.43
    ACD/BCF (pH 5.5): 26.66
    ACD/KOC (pH 5.5): 214.93
    ACD/LogD (pH 7.4): 0.64
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.44
    Polar Surface Area: 47 Å2
    Polarizability: 24.9±0.5 10-24cm3
    Surface Tension: 39.9±3.0 dyne/cm
    Molar Volume: 206.7±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000128 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):  39.12
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.042 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.75E-009  atm-m3/mole
   Group Method:   1.44E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.159E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -6.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.459
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9557
   Biowin2 (Non-Linear Model)     :   0.9801
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8647  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8527  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5863
   Biowin6 (MITI Non-Linear Model):   0.6027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4194
 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):  0.0171 Pa (0.000128 mm Hg)
  Log Koa (Koawin est  ): 10.459
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000176 
       Octanol/air (Koa) model:  0.00706 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00631 
       Mackay model           :  0.0139 
       Octanol/air (Koa) model:  0.361 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.3688 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.029 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  193.3
      Log Koc:  2.286 

 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: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.062E+004  hours   (2526 days)
    Half-Life from Model Lake : 6.614E+005  hours   (2.756E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       0.17            6.06         1000       
   Water     18.2            360          1000       
   Soil      79.7            720          1000       
   Sediment  1.87            3.24e+003    0          
     Persistence Time: 659 hr

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