PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


ChemSpider 2D Image | Butylparaben | C11H14O3

Butylparaben

  • Molecular FormulaC11H14O3
  • Average mass194.227 Da
  • Monoisotopic mass194.094299 Da
  • ChemSpider ID6916

More details:



Featured data source



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

202-318-7 [EINECS]
2203
3QPI1U3FV8
4-Hydroxybenzoate de butyle [French] [ACD/IUPAC Name]
4-Hydroxybenzoic acid butyl ester
4-Hydroxybenzoic acid n-butyl ester
4-Hydroxybenzoic acid, butyl ester
94-26-8 [RN]
Benzoic acid, 4-hydroxy-, butyl ester [ACD/Index Name]
butilparabeno [Portuguese]
More...

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

54680_FLUKA [DBID]
AI3-02930 [DBID]
BRN 1103741 [DBID]
Caswell No. 130A [DBID]
CCRIS 2462 [DBID]
D01420 [DBID]
EPA Pesticide Chemical Code 061205 [DBID]
FEMA No. 2203 [DBID]
FEMA Number 2203 [DBID]
H9503_SIGMA [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 309.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.2±3.0 kJ/mol
Flash Point: 129.2±13.2 °C
Index of Refraction: 1.526
Molar Refractivity: 53.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 154.17
ACD/KOC (pH 5.5): 1281.00
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 134.12
ACD/KOC (pH 7.4): 1114.37
Polar Surface Area: 47 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 175.3±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) =  3.47
    Log Kow (Exper. database match) =  3.57
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000251  (Modified Grain method)
    MP  (exp database):  68.5 deg C
    Subcooled liquid VP: 0.000645 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):  159
       log Kow used: 3.57 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  207 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  132.87 mg/L
    Wat Sol (Exper. database match) =  207.00
       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 :   8.45E-009  atm-m3/mole
   Group Method:   6.00E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.034E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (exp database)
  Log Kaw used:  -6.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0535
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2649  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1052  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7238
   Biowin6 (MITI Non-Linear Model):   0.8377
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3876
 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):  0.086 Pa (0.000645 mm Hg)
  Log Koa (Koawin est  ): 10.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.49E-005 
       Octanol/air (Koa) model:  0.00264 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00126 
       Mackay model           :  0.00278 
       Octanol/air (Koa) model:  0.175 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4808 E-12 cm3/molecule-sec
      Half-Life =     0.691 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.291 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00202 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  787.8
      Log Koc:  2.896 

 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 = 2.049 (BCF = 111.9)
       log Kow used: 3.57 (expkow database)

 Volatilization from Water:
    Henry LC:  6E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.36E+005  hours   (5666 days)
    Half-Life from Model Lake : 1.484E+006  hours   (6.182E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       0.161           16.6         1000       
   Water     18.8            208          1000       
   Soil      80.3            416          1000       
   Sediment  0.649           1.87e+003    0          
     Persistence Time: 446 hr




                    

Click to predict properties on the Chemicalize site






Advertisement