ChemSpider 2D Image | 3-Allyl-4-hydroxybenzaldehyde | C10H10O2

3-Allyl-4-hydroxybenzaldehyde

  • Molecular FormulaC10H10O2
  • Average mass162.185 Da
  • Monoisotopic mass162.068085 Da
  • ChemSpider ID3916318

More details:

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

3-Allyl-4-hydroxybenzaldehyd [German] [ACD/IUPAC Name]
3-Allyl-4-hydroxybenzaldehyde [ACD/IUPAC Name]
3-Allyl-4-hydroxybenzaldéhyde [French] [ACD/IUPAC Name]
41052-88-4 [RN]
4-hydroxy-3-(2-propen-1-yl)benzaldehyde
Benzaldehyde, 4-hydroxy-3-(2-propen-1-yl)- [ACD/Index Name]
MFCD06290488 [MDL number]
1-(3-allyl-4-hydroxyphenyl)ethan-1-one
1132-05-4 [RN]
3?-Allyl-4?-hydroxyacetophenone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05555626 [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: 283.3±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.3±3.0 kJ/mol
    Flash Point: 118.8±16.6 °C
    Index of Refraction: 1.593
    Molar Refractivity: 48.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.41
    ACD/LogD (pH 5.5): 2.45
    ACD/BCF (pH 5.5): 42.89
    ACD/KOC (pH 5.5): 512.53
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 35.87
    ACD/KOC (pH 7.4): 428.69
    Polar Surface Area: 37 Å2
    Polarizability: 19.3±0.5 10-24cm3
    Surface Tension: 45.0±3.0 dyne/cm
    Molar Volume: 143.9±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000415  (Modified Grain method)
    Subcooled liquid VP: 0.00128 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):  1463
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  650.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.054E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -7.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.701
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1254
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8446  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7815  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6928
   Biowin6 (MITI Non-Linear Model):   0.8017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4107
 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):  0.171 Pa (0.00128 mm Hg)
  Log Koa (Koawin est  ): 9.701
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E-005 
       Octanol/air (Koa) model:  0.00123 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000635 
       Mackay model           :  0.0014 
       Octanol/air (Koa) model:  0.0898 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.6229 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.227 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): 0.00102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  311.8
      Log Koc:  2.494 

 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 = 1.320 (BCF = 20.88)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.673E+005  hours   (1.53E+004 days)
    Half-Life from Model Lake : 4.007E+006  hours   (1.67E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       0.0332          3.73         1000       
   Water     18.8            360          1000       
   Soil      81              720          1000       
   Sediment  0.16            3.24e+003    0          
     Persistence Time: 717 hr

    Click to predict properties on the Chemicalize site


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