ChemSpider 2D Image | 3-dimethylallyl-4-hydroxybenzoic acid | C12H14O3

3-dimethylallyl-4-hydroxybenzoic acid

  • Molecular FormulaC12H14O3
  • Average mass206.238 Da
  • Monoisotopic mass206.094299 Da
  • ChemSpider ID391947

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3-dimethylallyl-4-hydroxybenzoic acid
4-Hydroxy-3-(3-methyl-2-buten-1-yl)benzoesäure [German] [ACD/IUPAC Name]
4-Hydroxy-3-(3-methyl-2-buten-1-yl)benzoic acid [ACD/IUPAC Name]
Acide 4-hydroxy-3-(3-méthyl-2-butén-1-yl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-hydroxy-3-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
1138-41-6 [RN]
3-Dimethylallyl-4-hydroxybenzoate
4-hydroxy-3-(3'-methyl-2'-butenyl)benzoic acid
4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoic acid
4-Hydroxy-3-polyprenylbenzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C12458 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 375.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 194.8±23.0 °C
Index of Refraction: 1.577
Molar Refractivity: 58.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 12.89
ACD/KOC (pH 5.5): 110.89
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.35
Polar Surface Area: 58 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 176.1±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-006  (Modified Grain method)
    Subcooled liquid VP: 1.71E-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):  97.48
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.104 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.786E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -8.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9967
   Biowin2 (Non-Linear Model)     :   0.9818
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8128  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5291  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5157
   Biowin6 (MITI Non-Linear Model):   0.4522
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5416
 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):  0.00228 Pa (1.71E-005 mm Hg)
  Log Koa (Koawin est  ): 12.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00132 
       Octanol/air (Koa) model:  0.839 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0454 
       Mackay model           :  0.0952 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.8002 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.237 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0703 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  394.3
      Log Koc:  2.596 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.02E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.092E+007  hours   (8.715E+005 days)
    Half-Life from Model Lake : 2.282E+008  hours   (9.507E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       0.000722        0.508        1000       
   Water     16              360          1000       
   Soil      82.8            720          1000       
   Sediment  1.19            3.24e+003    0          
     Persistence Time: 782 hr

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