ChemSpider 2D Image | Isobutavan | C12H14O4

Isobutavan

  • Molecular FormulaC12H14O4
  • Average mass222.237 Da
  • Monoisotopic mass222.089203 Da
  • ChemSpider ID470078

More details:

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

20665-85-4 [RN]
243-956-6 [EINECS]
2-Méthylpropanoate de 4-formyl-2-méthoxyphényle [French] [ACD/IUPAC Name]
3094509 [Beilstein]
4-Formyl-2-methoxyphenyl 2-methylpropanoate [ACD/IUPAC Name]
4-Formyl-2-methoxyphenyl-2-methylpropanoat [German] [ACD/IUPAC Name]
Isobutavan
Propanoic acid, 2-methyl-, 4-formyl-2-methoxyphenyl ester [ACD/Index Name]
Vanillin Isobutyrate [ACD/IUPAC Name]
VHR CO1 DOVY1&1 [WLN]
More...

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

C55654RCNR [DBID]
3754 [DBID]
MFCD00169858 [DBID] [MDL number]
UNII:C55654RCNR [DBID]
UNII-C55654RCNR [DBID]
W375403_ALDRICH [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: 312.9±27.0 °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: 135.5±23.8 °C
Index of Refraction: 1.527
Molar Refractivity: 60.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 23.88
ACD/KOC (pH 5.5): 337.28
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 23.88
ACD/KOC (pH 7.4): 337.28
Polar Surface Area: 53 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 196.1±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000262  (Modified Grain method)
    Subcooled liquid VP: 0.000923 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):  366.1
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  802.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.093E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -6.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2325
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8125  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0298  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9765
   Biowin6 (MITI Non-Linear Model):   0.9498
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6177
 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):  0.123 Pa (0.000923 mm Hg)
  Log Koa (Koawin est  ): 8.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44E-005 
       Octanol/air (Koa) model:  7.13E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00088 
       Mackay model           :  0.00195 
       Octanol/air (Koa) model:  0.00567 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.6552 E-12 cm3/molecule-sec
      Half-Life =     0.401 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.815 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00141 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.72
      Log Koc:  1.501 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.676E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.786  days   
  Kb Half-Life at pH 7:      47.861  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.068 (BCF = 11.71)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.196E+004  hours   (2165 days)
    Half-Life from Model Lake : 5.669E+005  hours   (2.362E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       0.23            9.63         1000       
   Water     22.1            360          1000       
   Soil      77.5            720          1000       
   Sediment  0.114           3.24e+003    0          
     Persistence Time: 632 hr

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