ChemSpider 2D Image | ZINGEROL | C11H16O3

ZINGEROL

  • Molecular FormulaC11H16O3
  • Average mass196.243 Da
  • Monoisotopic mass196.109940 Da
  • ChemSpider ID2284114

More details:

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

254-607-2 [EINECS]
39728-80-8 [RN]
4-(3-Hydroxybutyl)-2-methoxyphenol [ACD/IUPAC Name]
4-(3-Hydroxybutyl)-2-methoxyphenol [German] [ACD/IUPAC Name]
4-(3-Hydroxybutyl)-2-méthoxyphénol [French] [ACD/IUPAC Name]
Benzenepropanol, 4-hydroxy-3-methoxy-α-methyl- [ACD/Index Name]
UNII:UP8AC5PTXX
UP8AC5PTXX
ZINGEROL
ZINGEROL, (R)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7H80B709L8 [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: 344.4±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 162.1±23.7 °C
Index of Refraction: 1.540
Molar Refractivity: 55.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 5.24
ACD/KOC (pH 5.5): 113.87
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 5.23
ACD/KOC (pH 7.4): 113.67
Polar Surface Area: 50 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 175.6±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.46E-006  (Modified Grain method)
    Subcooled liquid VP: 3.14E-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):  4129
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32197 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-012  atm-m3/mole
   Group Method:   3.38E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.040E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -9.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1152
   Biowin2 (Non-Linear Model)     :   0.9938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8489  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7423  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5174
   Biowin6 (MITI Non-Linear Model):   0.5695
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5205
 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):  0.00419 Pa (3.14E-005 mm Hg)
  Log Koa (Koawin est  ): 11.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000717 
       Octanol/air (Koa) model:  0.127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0252 
       Mackay model           :  0.0542 
       Octanol/air (Koa) model:  0.91 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.9762 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0397 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.94
      Log Koc:  1.986 

 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 = 0.051 (BCF = 1.126)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.427E+007  hours   (1.011E+006 days)
    Half-Life from Model Lake : 2.647E+008  hours   (1.103E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.000687        5.24         1000       
   Water     24.9            360          1000       
   Soil      75              720          1000       
   Sediment  0.0739          3.24e+003    0          
     Persistence Time: 688 hr

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