ChemSpider 2D Image | Hexylparaben | C13H18O3

Hexylparaben

  • Molecular FormulaC13H18O3
  • Average mass222.280 Da
  • Monoisotopic mass222.125595 Da
  • ChemSpider ID13504

More details:

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

1083-27-8 [RN]
4-Hydroxybenzoate d'hexyle [French] [ACD/IUPAC Name]
4-Hydroxybenzoic acid n-hexyl ester
Benzoic acid, 4-hydroxy-, hexyl ester [ACD/Index Name]
Benzoic acid, 4-hydroxy-, hexyl ester (9CI)
Hexyl 4-hydroxybenzoate [ACD/IUPAC Name]
Hexyl-4-hydroxybenzoat [German] [ACD/IUPAC Name]
Hexylparaben
[1083-27-8] [RN]
4-10-00-00377 [Beilstein]
More...

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

14Y8G9635E [DBID]
BRN 2723592 [DBID]
UNII:14Y8G9635E [DBID]
UNII-14Y8G9635E [DBID]
ZINC02023161 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 339.0±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 138.5±13.2 °C
Index of Refraction: 1.518
Molar Refractivity: 63.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1074.37
ACD/KOC (pH 5.5): 5141.34
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 940.76
ACD/KOC (pH 7.4): 4501.95
Polar Surface Area: 47 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 208.3±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) =  4.45
    Log Kow (Exper. database match) =  4.35
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00013 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):  24.53
       log Kow used: 4.35 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  25 mg/L (30 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.823 mg/L
    Wat Sol (Exper. database match) =  25.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-008  atm-m3/mole
   Group Method:   1.20E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.909E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (exp database)
  Log Kaw used:  -6.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0401
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2029  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0648  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7392
   Biowin6 (MITI Non-Linear Model):   0.8443
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4396
 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):  0.0173 Pa (0.00013 mm Hg)
  Log Koa (Koawin est  ): 10.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000173 
       Octanol/air (Koa) model:  0.00902 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00621 
       Mackay model           :  0.0137 
       Octanol/air (Koa) model:  0.419 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.3069 E-12 cm3/molecule-sec
      Half-Life =     0.584 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.011 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2680
      Log Koc:  3.428 

 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 = 2.649 (BCF = 446.2)
       log Kow used: 4.35 (expkow database)

 Volatilization from Water:
    Henry LC:  1.2E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.274E+004  hours   (3031 days)
    Half-Life from Model Lake : 7.937E+005  hours   (3.307E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       0.169           14           1000       
   Water     16.2            360          1000       
   Soil      79.2            720          1000       
   Sediment  4.45            3.24e+003    0          
     Persistence Time: 742 hr

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