ChemSpider 2D Image | 3-Vinylbenzaldehyde | C9H8O

3-Vinylbenzaldehyde

  • Molecular FormulaC9H8O
  • Average mass132.159 Da
  • Monoisotopic mass132.057510 Da
  • ChemSpider ID36033

More details:






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

19955-99-8 [RN]
3-Vinylbenzaldehyd [German] [ACD/IUPAC Name]
3-Vinylbenzaldehyde [ACD/IUPAC Name]
3-Vinylbenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 3-ethenyl- [ACD/Index Name]
MFCD02093761 [MDL number]
[19955-99-8] [RN]
15383-56-9 [RN]
3-ethenylbenzaldehyde
3-ETHENYLBENZALDEHYDE|3-ETHENYLBENZALDEHYDE
More...

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

523062_ALDRICH [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-34466]
    • Safety:

      20/21/22 Novochemy [NC-34466]
      20/21/36/37/39 Novochemy [NC-34466]
      GHS07; GHS09 Novochemy [NC-34466]
      H332; H403 Novochemy [NC-34466]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-34466]
      R52/53 Novochemy [NC-34466]
      Warning Novochemy [NC-34466]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 230.2±19.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.7±3.0 kJ/mol
Flash Point: 108.5±7.7 °C
Index of Refraction: 1.608
Molar Refractivity: 43.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 65.38
ACD/KOC (pH 5.5): 693.57
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 65.38
ACD/KOC (pH 7.4): 693.57
Polar Surface Area: 17 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 127.0±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.135  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  529.8
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  572.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.89E-006  atm-m3/mole
   Group Method:   1.47E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.431E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -3.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9693
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9294  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8537  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7818
   Biowin6 (MITI Non-Linear Model):   0.8829
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3564
 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):  16.7 Pa (0.125 mm Hg)
  Log Koa (Koawin est  ): 6.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E-007 
       Octanol/air (Koa) model:  3.55E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.5E-006 
       Mackay model           :  1.44E-005 
       Octanol/air (Koa) model:  2.84E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.1078 E-12 cm3/molecule-sec
      Half-Life =     0.242 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.910 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 1.05E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  102.2
      Log Koc:  2.010 

 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 = 1.311 (BCF = 20.48)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      46.96  hours   (1.957 days)
    Half-Life from Model Lake :      608.7  hours   (25.36 days)

 Removal In Wastewater Treatment:
    Total removal:               4.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.33  percent
    Total to Air:                0.80  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.448           4.03         1000       
   Water     26.3            360          1000       
   Soil      73              720          1000       
   Sediment  0.22            3.24e+003    0          
     Persistence Time: 437 hr




                    

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