ChemSpider 2D Image | 3,5-Di-tert-butylbenzaldehyde | C15H22O

3,5-Di-tert-butylbenzaldehyde

  • Molecular FormulaC15H22O
  • Average mass218.335 Da
  • Monoisotopic mass218.167068 Da
  • ChemSpider ID1064912

More details:

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

17610-00-3 [RN]
3,5-Bis(2-methyl-2-propanyl)benzaldehyd [German] [ACD/IUPAC Name]
3,5-Bis(2-methyl-2-propanyl)benzaldehyde [ACD/IUPAC Name]
3,5-Bis(2-méthyl-2-propanyl)benzaldéhyde [French] [ACD/IUPAC Name]
3,5-Di-tert-butylbenzaldehyde
3,5-Di-tert-butyl-benzaldehyde
MFCD00026298 [MDL number]
3,5-Bis(tert-butyl)-1-formylbenzene
3,5-Bis(tert-butyl)benzaldehyde
3,5-Bis(tert-butyl)benzaldehyde|3,5-Bis(tert-butyl)-1-formylbenzene
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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: 0.9±0.1 g/cm3
Boiling Point: 266.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.4±3.0 kJ/mol
Flash Point: 53.1±5.0 °C
Index of Refraction: 1.507
Molar Refractivity: 69.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.02
ACD/LogD (pH 5.5): 4.98
ACD/BCF (pH 5.5): 3578.34
ACD/KOC (pH 5.5): 12170.80
ACD/LogD (pH 7.4): 4.98
ACD/BCF (pH 7.4): 3578.34
ACD/KOC (pH 7.4): 12170.80
Polar Surface Area: 17 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 29.9±3.0 dyne/cm
Molar Volume: 234.5±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0013  (Modified Grain method)
    Subcooled liquid VP: 0.00341 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):  0.6663
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4104 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.95E-005  atm-m3/mole
   Group Method:   1.34E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.605E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -2.437  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.967
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5604
   Biowin2 (Non-Linear Model)     :   0.9745
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3147  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4225  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6363
   Biowin6 (MITI Non-Linear Model):   0.5600
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4735
 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):  0.455 Pa (0.00341 mm Hg)
  Log Koa (Koawin est  ): 7.967
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.6E-006 
       Octanol/air (Koa) model:  2.28E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000238 
       Mackay model           :  0.000528 
       Octanol/air (Koa) model:  0.00182 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.6821 E-12 cm3/molecule-sec
      Half-Life =     0.472 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.659 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000383 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1664
      Log Koc:  3.221 

 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 = 3.557 (BCF = 3610)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  0.000134 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      7.964  hours
    Half-Life from Model Lake :      210.8  hours   (8.782 days)

 Removal In Wastewater Treatment:
    Total removal:              88.74  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.61  percent
    Total to Air:                0.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.339           11.3         1000       
   Water     6.21            900          1000       
   Soil      51.4            1.8e+003     1000       
   Sediment  42              8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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