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ChemSpider 2D Image | 4-Hydroxybenzyl 3-methylbutanoate | C12H16O3

4-Hydroxybenzyl 3-methylbutanoate

  • Molecular FormulaC12H16O3
  • Average mass208.254 Da
  • Monoisotopic mass208.109940 Da
  • ChemSpider ID100236

More details:

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

(4-Hydroxyphenyl)methyl 3-methylbutanoate
3-Méthylbutanoate de 4-hydroxybenzyle [French] [ACD/IUPAC Name]
4-Hydroxybenzyl 3-methylbutanoate [ACD/IUPAC Name]
4-Hydroxybenzyl-3-methylbutanoat [German] [ACD/IUPAC Name]
68922-04-3 [RN]
Butanoic acid, 3-methyl-, (4-hydroxyphenyl)methyl ester [ACD/Index Name]
(4-Hydroxyphenyl)methyl isovalerate
70925-11-0 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 311.8±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.5±3.0 kJ/mol
Flash Point: 127.0±13.7 °C
Index of Refraction: 1.520
Molar Refractivity: 57.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 107.23
ACD/KOC (pH 5.5): 988.31
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 106.31
ACD/KOC (pH 7.4): 979.88
Polar Surface Area: 47 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 190.6±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000131  (Modified Grain method)
    Subcooled liquid VP: 0.000462 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):  413.1
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1358 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-009  atm-m3/mole
   Group Method:   6.29E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.690E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -6.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.851
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9384
   Biowin2 (Non-Linear Model)     :   0.9936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9355  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8159  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4773
   Biowin6 (MITI Non-Linear Model):   0.5430
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4006
 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):  0.0616 Pa (0.000462 mm Hg)
  Log Koa (Koawin est  ): 9.851
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.87E-005 
       Octanol/air (Koa) model:  0.00174 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00176 
       Mackay model           :  0.00388 
       Octanol/air (Koa) model:  0.122 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.3145 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.832 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00282 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1193
      Log Koc:  3.077 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.643E-002  L/mol-sec
  Kb Half-Life at pH 8:     142.162  days   
  Kb Half-Life at pH 7:       3.892  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.610 (BCF = 40.77)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.343E+006  hours   (5.597E+004 days)
    Half-Life from Model Lake : 1.465E+007  hours   (6.106E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       0.0109          5.66         1000       
   Water     17              360          1000       
   Soil      82.7            720          1000       
   Sediment  0.285           3.24e+003    0          
     Persistence Time: 764 hr

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