ChemSpider 2D Image | 4-(3-Methyl-2-butenyloxy)benzaldehyde | C12H14O2

4-(3-Methyl-2-butenyloxy)benzaldehyde

  • Molecular FormulaC12H14O2
  • Average mass190.238 Da
  • Monoisotopic mass190.099380 Da
  • ChemSpider ID9096568

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

28090-12-2 [RN]
4-(3-Methyl-2-butenyloxy)benzaldehyde
4'-(3-methyl-2-butenyl-oxy)benzaldehyde (MBBA)
4-[(3-Methyl-2-buten-1-yl)oxy]benzaldehyd [German] [ACD/IUPAC Name]
4-[(3-Methyl-2-buten-1-yl)oxy]benzaldehyde [ACD/IUPAC Name]
4-[(3-Méthyl-2-butén-1-yl)oxy]benzaldéhyde [French] [ACD/IUPAC Name]
4-[(3-Methylbut-2-en-1-yl)oxy]benzaldehyde
Benzaldehyde, 4-[(3-methyl-2-buten-1-yl)oxy]- [ACD/Index Name]
[28090-12-2] [RN]
4-((3-Methylbut-2-en-1-yl)oxy)benzaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 313.4±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.4±3.0 kJ/mol
    Flash Point: 137.7±14.5 °C
    Index of Refraction: 1.542
    Molar Refractivity: 58.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.58
    ACD/LogD (pH 5.5): 2.74
    ACD/BCF (pH 5.5): 70.94
    ACD/KOC (pH 5.5): 735.32
    ACD/LogD (pH 7.4): 2.74
    ACD/BCF (pH 7.4): 70.94
    ACD/KOC (pH 7.4): 735.32
    Polar Surface Area: 26 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 35.8±3.0 dyne/cm
    Molar Volume: 184.5±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00207  (Modified Grain method)
    Subcooled liquid VP: 0.00322 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):  41.57
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  111.84 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-006  atm-m3/mole
   Group Method:   4.55E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.246E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -3.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.580
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0735
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7430  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8470  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8421
   Biowin6 (MITI Non-Linear Model):   0.8887
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5483
 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):  0.429 Pa (0.00322 mm Hg)
  Log Koa (Koawin est  ): 7.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.99E-006 
       Octanol/air (Koa) model:  9.33E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000252 
       Mackay model           :  0.000559 
       Octanol/air (Koa) model:  0.000746 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.8288 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.099 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000406 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  225.6
      Log Koc:  2.353 

 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 = 2.069 (BCF = 117.3)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      19.16  hours
    Half-Life from Model Lake :      324.6  hours   (13.53 days)

 Removal In Wastewater Treatment:
    Total removal:              17.38  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.14  percent
    Total to Air:                2.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0281          0.495        1000       
   Water     15.5            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  1.42            8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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