ChemSpider 2D Image | 6-allylguaicol | C10H12O2

6-allylguaicol

  • Molecular FormulaC10H12O2
  • Average mass164.201 Da
  • Monoisotopic mass164.083725 Da
  • ChemSpider ID61755

More details:

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

209-444-1 [EINECS]
2-Allyl-3-methoxyphenol [ACD/IUPAC Name]
2-Allyl-3-methoxyphenol [German] [ACD/IUPAC Name]
2-Allyl-3-méthoxyphénol [French] [ACD/IUPAC Name]
579-60-2 [RN]
6-Allylguaiacol
6-allylguaicol
Phenol, 3-methoxy-2-(2-propen-1-yl)- [ACD/Index Name]
2-allyl-1-hydroxy-3-methoxybenzene
2-allyl-3-methoxy-phenol
More...

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

DLL18KX9Q8 [DBID]
AI3-02467 [DBID]
AI3-05503 [DBID]
NSC 23387 [DBID]
NSC23387 [DBID]
NSC26912 [DBID]
UNII:DLL18KX9Q8 [DBID]
UNII-DLL18KX9Q8 [DBID]
ZINC01602584 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 261.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.9±3.0 kJ/mol
Flash Point: 116.3±8.1 °C
Index of Refraction: 1.536
Molar Refractivity: 48.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 69.47
ACD/KOC (pH 5.5): 724.36
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 69.26
ACD/KOC (pH 7.4): 722.18
Polar Surface Area: 29 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 156.3±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00505  (Modified Grain method)
    BP  (exp database):  250.5 deg C
    Subcooled liquid VP: 0.0108 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):  700.2
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  979.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.81E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.558E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -5.706  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9718
   Biowin2 (Non-Linear Model)     :   0.9880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7597  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6591  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4710
   Biowin6 (MITI Non-Linear Model):   0.4843
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3866
 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):  1.44 Pa (0.0108 mm Hg)
  Log Koa (Koawin est  ): 8.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E-006 
       Octanol/air (Koa) model:  0.000122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.52E-005 
       Mackay model           :  0.000167 
       Octanol/air (Koa) model:  0.00966 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.2036 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.562 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1147
      Log Koc:  3.060 

 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 = 1.600 (BCF = 39.8)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  4.81E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.56E+004  hours   (650 days)
    Half-Life from Model Lake : 1.703E+005  hours   (7095 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       0.0982          1.07         1000       
   Water     24.6            360          1000       
   Soil      74.9            720          1000       
   Sediment  0.403           3.24e+003    0          
     Persistence Time: 480 hr

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