ChemSpider 2D Image | 4-Propoxybenzoic acid | C10H12O3

4-Propoxybenzoic acid

  • Molecular FormulaC10H12O3
  • Average mass180.201 Da
  • Monoisotopic mass180.078644 Da
  • ChemSpider ID122118

More details:

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

4-Propoxybenzoesäure [German] [ACD/IUPAC Name]
4-Propoxybenzoic acid [ACD/IUPAC Name]
5438-19-7 [RN]
Acide 4-propoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-propoxy- [ACD/Index Name]
p-Propoxybenzoic Acid
QVR DO3 [WLN]
[5438-19-7] [RN]
138500 [PubChem CID]
4-(n-Propyloxy)benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2208387 [Beilstein] [DBID]
366390_ALDRICH [DBID]
AIDS027806 [DBID]
AIDS-027806 [DBID]
CCRIS 4693 [DBID]
Enamine_004326 [DBID]
MFCD00013989 [DBID] [MDL number]
NSC16632 [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: 304.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 119.3±13.9 °C
Index of Refraction: 1.530
Molar Refractivity: 49.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 6.17
ACD/KOC (pH 5.5): 64.28
ACD/LogD (pH 7.4): 0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.39
Polar Surface Area: 47 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 159.0±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) =  2.94
    Log Kow (Exper. database match) =  3.09
       Exper. Ref:  Da,YZ et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.12E-005  (Modified Grain method)
    MP  (exp database):  144-146 deg C
    Subcooled liquid VP: 0.000982 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):  126.2
       log Kow used: 3.09 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.314 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 :   1.13E-008  atm-m3/mole
   Group Method:   7.05E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.150E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (exp database)
  Log Kaw used:  -6.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9705
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8307  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6726  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8803
   Biowin6 (MITI Non-Linear Model):   0.9206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8704
 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):  0.131 Pa (0.000982 mm Hg)
  Log Koa (Koawin est  ): 9.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.29E-005 
       Octanol/air (Koa) model:  0.000653 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000827 
       Mackay model           :  0.00183 
       Octanol/air (Koa) model:  0.0497 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.9264 E-12 cm3/molecule-sec
      Half-Life =     0.565 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.782 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00133 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.09
      Log Koc:  1.545 

 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: 3.09 (expkow database)

 Volatilization from Water:
    Henry LC:  7.05E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.115E+004  hours   (464.6 days)
    Half-Life from Model Lake : 1.217E+005  hours   (5073 days)

 Removal In Wastewater Treatment:
    Total removal:               6.54  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.588           13.6         1000       
   Water     20.9            360          1000       
   Soil      78              720          1000       
   Sediment  0.415           3.24e+003    0          
     Persistence Time: 580 hr

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