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Search term: MF = 'C_{12}H_{16}O_{3}'

ChemSpider 2D Image | Pentylparaben | C12H16O3

Pentylparaben

  • Molecular FormulaC12H16O3
  • Average mass208.254 Da
  • Monoisotopic mass208.109940 Da
  • ChemSpider ID21543

More details:






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

229-408-9 [EINECS]
4-Hydroxybenzoate de pentyle [French] [ACD/IUPAC Name]
4-Hydroxybenzoic acid 4-pentyl ester
6521-29-5 [RN]
Amyl p-hydroxybenzoate
Benzoic acid, 4-hydroxy-, pentyl ester [ACD/Index Name]
Benzoic acid, 4-hydroxy-, pentyl ester (9CI)
MFCD00016479 [MDL number]
Pentyl 4-hydroxybenzoate [ACD/IUPAC Name]
Pentyl Paraben
More...

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

NSC 309817 [DBID]
SJV2E4C7DM [DBID]
BRN 2722438 [DBID]
NSC309817 [DBID]
UNII:SJV2E4C7DM [DBID]
UNII-SJV2E4C7DM [DBID]
ZINC01568931 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 324.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.9±3.0 kJ/mol
Flash Point: 133.8±13.2 °C
Index of Refraction: 1.521
Molar Refractivity: 58.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 356.09
ACD/KOC (pH 5.5): 2332.25
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 309.66
ACD/KOC (pH 7.4): 2028.16
Polar Surface Area: 47 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 191.8±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.58E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000283 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):  62.47
       log Kow used: 3.96 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  32 mg/L (30 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.372 mg/L
    Wat Sol (Exper. database match) =  32.00
       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 :   1.12E-008  atm-m3/mole
   Group Method:   8.48E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.886E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -6.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0468
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2339  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0850  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7315
   Biowin6 (MITI Non-Linear Model):   0.8410
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4136
 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):  0.0377 Pa (0.000283 mm Hg)
  Log Koa (Koawin est  ): 10.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.95E-005 
       Octanol/air (Koa) model:  0.00489 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00286 
       Mackay model           :  0.00632 
       Octanol/air (Koa) model:  0.281 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.8939 E-12 cm3/molecule-sec
      Half-Life =     0.633 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.598 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00459 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1453
      Log Koc:  3.162 

 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 = 2.350 (BCF = 223.9)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.964E+004  hours   (4152 days)
    Half-Life from Model Lake : 1.087E+006  hours   (4.53E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       0.129           15.2         1000       
   Water     16.5            360          1000       
   Soil      81.4            720          1000       
   Sediment  1.93            3.24e+003    0          
     Persistence Time: 745 hr




                    

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