ChemSpider 2D Image | Benzylparaben | C14H12O3

Benzylparaben

  • Molecular FormulaC14H12O3
  • Average mass228.243 Da
  • Monoisotopic mass228.078644 Da
  • ChemSpider ID6912

More details:






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

202-311-9 [EINECS]
4-Hydroxybenzoate de benzyle [French] [ACD/IUPAC Name]
4-Hydroxybenzoic acid benzyl ester
8Y41DYV4VG
94-18-8 [RN]
Benzoic acid, 4-hydroxy-, phenylmethyl ester [ACD/Index Name]
Benzoic acid, p-hydroxy-, benzyl ester (8CI)
Benzyl 4-hydroxybenzoate [ACD/IUPAC Name]
Benzyl Hydroxybenzoate
Benzyl Paraben
More...

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

MFCD00016471 [DBID]
380709_ALDRICH [DBID]
54670_FLUKA [DBID]
AI3-02955 [DBID]
C14393 [DBID]
CCRIS 4693 [DBID]
NSC 8080 [DBID]
NSC13170 [DBID]
NSC8080 [DBID]
ZINC00388756 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-42490]
    • Safety:

      20/21/22 Novochemy [NC-42490]
      20/21/36/37/39 Novochemy [NC-42490]
      26-37 Alfa Aesar A11735
      36/37/38 Alfa Aesar A11735
      GHS07; GHS09 Novochemy [NC-42490]
      H315-H319-H335 Alfa Aesar A11735
      H332; H403 Novochemy [NC-42490]
      IRRITANT Matrix Scientific 056894
      Irritant SynQuest 2729-1-06
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-42490]
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A11735
      R52/1028 Novochemy [NC-42490]
      Warning Alfa Aesar A11735
      Warning Novochemy [NC-42490]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A11735
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 389.8±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 168.0±13.7 °C
Index of Refraction: 1.607
Molar Refractivity: 64.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 272.13
ACD/KOC (pH 5.5): 1923.79
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 233.76
ACD/KOC (pH 7.4): 1652.59
Polar Surface Area: 47 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 186.5±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) =  3.70
    Log Kow (Exper. database match) =  3.56
       Exper. Ref:  Lehner,SJ et al. (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-006  (Modified Grain method)
    MP  (exp database):  111 deg C
    Subcooled liquid VP: 2.64E-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):  107.8
       log Kow used: 3.56 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.419 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-010  atm-m3/mole
   Group Method:   2.87E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.048E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (exp database)
  Log Kaw used:  -7.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0570
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9134  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7920  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4593
   Biowin6 (MITI Non-Linear Model):   0.4570
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4406
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00352 Pa (2.64E-005 mm Hg)
  Log Koa (Koawin est  ): 11.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000852 
       Octanol/air (Koa) model:  0.0746 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0299 
       Mackay model           :  0.0638 
       Octanol/air (Koa) model:  0.857 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.2530 E-12 cm3/molecule-sec
      Half-Life =     0.620 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.439 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0468 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5051
      Log Koc:  3.703 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.013E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.091  years  
  Kb Half-Life at pH 7:      10.909  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.041 (BCF = 110)
       log Kow used: 3.56 (expkow database)

 Volatilization from Water:
    Henry LC:  2.87E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.082E+007  hours   (1.284E+006 days)
    Half-Life from Model Lake : 3.362E+008  hours   (1.401E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       0.000513        14.9         1000       
   Water     16.1            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.807           3.24e+003    0          
     Persistence Time: 786 hr




                    

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