ChemSpider 2D Image | Propylparaben | C10H12O3

Propylparaben

  • Molecular FormulaC10H12O3
  • Average mass180.201 Da
  • Monoisotopic mass180.078644 Da
  • ChemSpider ID6907

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

Propylparaben [NF] [Trade name] [Wiki]
4-10-00-00374 [Beilstein]
4-Hydroxybenzoate de propyle [French] [ACD/IUPAC Name]
4-Hydroxybenzoic acid n-propyl ester
4-hydroxybenzoic acid propyl ester
94-13-3 [RN]
Benzoic acid, 4-hydroxy-, propyl ester [ACD/Index Name]
Benzoic acid, p-hydroxy-, propyl ester
Mekkings P
n-propyl 4-hydroxybenzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:32063 [DBID]
54789_FLUKA [DBID]
54790_FLUKA [DBID]
AI3-01341 [DBID]
AIDS018056 [DBID]
AIDS-018056 [DBID]
BRN 1103245 [DBID]
Caswell No. 714 [DBID]
D01422 [DBID]
EPA Pesticide Chemical Code 061203 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A10180
      GHS07 Biosynth Q-201635
      H315; H319; H335 Biosynth Q-201635
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-201635
      Warning Biosynth Q-201635
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A10180
  • Gas Chromatography
    • Retention Index (Kovats):

      1480 (estimated with error: 89) NIST Spectra mainlib_290762, replib_287797, replib_221022, replib_232284
      1567 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 94133; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1567 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 94133; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      1620 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 94133; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      1580.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 5 ft; Column type: Packed; Heat rate: 15 K/min; Start T: 125 C; End T: 275 C; CAS no: 94133; Active phase: SE-30; Carrier gas: He; Substrate: Varaport 30 (100-120 mesh); Data type: Normal alkane RI; Authors: Conacher, H.B.S.; O'Brien, R.C., Preservatives and artificial sweeteners. Gas-liquid chromatographic determination of cyclamic acid, J. Ass. Offic. Anal. Chem, 54(5), 1971, 1135-1137.) NIST Spectra nist ri
    • Retention Index (Linear):

      1626 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 310 C; End time: 20 min; Start time: 1 min; CAS no: 94133; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lalel, H.J.D.; Singh, Z.; Chye Tan, S., Glycosidically-bound aroma volatile compounds in the skin and pulp of 'Kensington Pride' mango fruit at different stages of maturity, Postharvest Biol. Technol., 29, 2003, 205-218.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 294.3±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.5±3.0 kJ/mol
Flash Point: 124.6±12.6 °C
Index of Refraction: 1.532
Molar Refractivity: 49.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 89.77
ACD/KOC (pH 5.5): 869.83
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 78.29
ACD/KOC (pH 7.4): 758.62
Polar Surface Area: 47 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 158.8±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) =  2.98
    Log Kow (Exper. database match) =  3.04
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000307  (Modified Grain method)
    MP  (exp database):  97 deg C
    Subcooled liquid VP: 0.00153 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):  529.3
       log Kow used: 3.04 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  500 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  424.53 mg/L
    Wat Sol (Exper. database match) =  500.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.37E-009  atm-m3/mole
   Group Method:   4.25E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.375E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (exp database)
  Log Kaw used:  -6.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9517
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9975  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8564  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7161
   Biowin6 (MITI Non-Linear Model):   0.8344
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6793
 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):  0.204 Pa (0.00153 mm Hg)
  Log Koa (Koawin est  ): 9.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E-005 
       Octanol/air (Koa) model:  0.00103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000531 
       Mackay model           :  0.00118 
       Octanol/air (Koa) model:  0.0763 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.0678 E-12 cm3/molecule-sec
      Half-Life =     0.760 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.124 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000853 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  427.2
      Log Koc:  2.631 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.102E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.305  years  
  Kb Half-Life at pH 7:      43.052  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.641 (BCF = 43.73)
       log Kow used: 3.04 (expkow database)

 Volatilization from Water:
    Henry LC:  4.25E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.849E+005  hours   (7706 days)
    Half-Life from Model Lake : 2.018E+006  hours   (8.407E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       0.0708          18.2         1000       
   Water     17.2            360          1000       
   Soil      82.4            720          1000       
   Sediment  0.31            3.24e+003    0          
     Persistence Time: 751 hr




                    

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