ChemSpider 2D Image | Isobutylparaben | C11H14O3

Isobutylparaben

  • Molecular FormulaC11H14O3
  • Average mass194.227 Da
  • Monoisotopic mass194.094299 Da
  • ChemSpider ID19066

More details:

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

0QQJ25X58G
224-208-8 [EINECS]
2-methylpropyl 4-hydroxybenzoate
4247-02-3 [RN]
4-Hydroxybenzoate d'isobutyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-hydroxy-, 2-methylpropyl ester [ACD/Index Name]
Benzoic acid, 4-hydroxy-, 2-methylpropyl ester (9CI)
DH2247000
Isobutyl 4-hydroxybenzoate [ACD/IUPAC Name]
Isobutyl-4-hydroxybenzoat [German] [ACD/IUPAC Name]
More...

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

MFCD00020167 [DBID]
03.02.4247 [DBID]
BRN 2642305 [DBID]
CCRIS 2463 [DBID]
ChemDiv2_000057 [DBID]
EU-0033430 [DBID]
ZINC00225900 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 302.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.4±3.0 kJ/mol
Flash Point: 125.4±13.2 °C
Index of Refraction: 1.524
Molar Refractivity: 53.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 139.27
ACD/KOC (pH 5.5): 1191.00
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 119.49
ACD/KOC (pH 7.4): 1021.89
Polar Surface Area: 47 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 175.7±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000381  (Modified Grain method)
    Subcooled liquid VP: 0.00108 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):  223.7
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  222.68 mg/L

 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:   7.22E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.353E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -6.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9451
   Biowin2 (Non-Linear Model)     :   0.9947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9665  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8362  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5747
   Biowin6 (MITI Non-Linear Model):   0.6687
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4079
 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):  0.144 Pa (0.00108 mm Hg)
  Log Koa (Koawin est  ): 9.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E-005 
       Octanol/air (Koa) model:  0.00179 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000752 
       Mackay model           :  0.00166 
       Octanol/air (Koa) model:  0.125 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4725 E-12 cm3/molecule-sec
      Half-Life =     0.691 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.296 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  660.4
      Log Koc:  2.820 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.277E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.702  years  
  Kb Half-Life at pH 7:      67.018  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.915 (BCF = 82.28)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.13E+005  hours   (4709 days)
    Half-Life from Model Lake : 1.233E+006  hours   (5.138E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       0.114           16.6         1000       
   Water     16.9            360          1000       
   Soil      82.3            720          1000       
   Sediment  0.614           3.24e+003    0          
     Persistence Time: 742 hr

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