ChemSpider 2D Image | 3-Allylsalicylaldehyde | C10H10O2

3-Allylsalicylaldehyde

  • Molecular FormulaC10H10O2
  • Average mass162.185 Da
  • Monoisotopic mass162.068085 Da
  • ChemSpider ID124426

More details:

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

24019-66-7 [RN]
2-hydroxy-3-(prop-2-en-1-yl)benzaldehyde
3-Allyl-2-hydroxybenzaldehyd [German] [ACD/IUPAC Name]
3-Allyl-2-hydroxybenzaldehyde [ACD/IUPAC Name]
3-Allyl-2-hydroxy-benzaldehyde
3-Allyl-2-hydroxybenzaldéhyde [French] [ACD/IUPAC Name]
3-Allylsalicylaldehyde
Benzaldehyde, 2-hydroxy-3-(2-propen-1-yl)- [ACD/Index Name]
Benzaldehyde, 2-hydroxy-3-(2-propenyl)-
Salicylaldehyde, 3-allyl-
More...

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

MFCD00037364 [DBID]
636339_ALDRICH [DBID]
BAS 02801117 [DBID]
CCRIS 4693 [DBID]
nchembio814-comp14 [DBID]
ZINC01420514 [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: 243.2±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.0±3.0 kJ/mol
Flash Point: 99.7±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: 2.63
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 79.38
ACD/KOC (pH 5.5): 796.74
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 73.59
ACD/KOC (pH 7.4): 738.57
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) =  3.40

 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):  317.4
       log Kow used: 3.40 (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 :   2.55E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.790E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -3.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.382
      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  ): 7.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E-005 
       Octanol/air (Koa) model:  5.92E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000635 
       Mackay model           :  0.0014 
       Octanol/air (Koa) model:  0.000473 

 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    :  318.3
      Log Koc:  2.503 

 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 = 1.918 (BCF = 82.81)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      293.7  hours   (12.24 days)
    Half-Life from Model Lake :       3311  hours   (138 days)

 Removal In Wastewater Treatment:
    Total removal:              11.07  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.368           3.73         1000       
   Water     24.6            360          1000       
   Soil      74.1            720          1000       
   Sediment  0.893           3.24e+003    0          
     Persistence Time: 464 hr

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