ChemSpider 2D Image | (2R)-2-Methyl-3-[4-(2-methyl-2-propanyl)phenyl]propanal | C14H20O

(2R)-2-Methyl-3-[4-(2-methyl-2-propanyl)phenyl]propanal

  • Molecular FormulaC14H20O
  • Average mass204.308 Da
  • Monoisotopic mass204.151413 Da
  • ChemSpider ID1266494
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-2-Methyl-3-[4-(2-methyl-2-propanyl)phenyl]propanal [ACD/IUPAC Name]
(2R)-2-Methyl-3-[4-(2-methyl-2-propanyl)phenyl]propanal [German] [ACD/IUPAC Name]
(2R)-2-Méthyl-3-[4-(2-méthyl-2-propanyl)phényl]propanal [French] [ACD/IUPAC Name]
Benzenepropanal, 4-(1,1-dimethylethyl)-α-methyl-, (αR)- [ACD/Index Name]
(2R)-3-(4-tert-butylphenyl)-2-methylpropanal
(2R)-3-(4-tert-butylphenyl)-2-methyl-propanal
(2R)-3-(4-tert-butylphenyl)-2-methyl-propionaldehyde
(2S)-3-(4-tert-butylphenyl)-2-methylpropanal
(2S)-3-(4-tert-butylphenyl)-2-methyl-propanal
(2S)-3-(4-tert-butylphenyl)-2-methyl-propionaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01589924 [DBID]
ZINC02046162 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 277.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.6±3.0 kJ/mol
Flash Point: 120.9±10.2 °C
Index of Refraction: 1.491
Molar Refractivity: 63.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 891.89
ACD/KOC (pH 5.5): 4502.29
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 891.89
ACD/KOC (pH 7.4): 4502.29
Polar Surface Area: 17 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 30.9±3.0 dyne/cm
Molar Volume: 219.6±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00358  (Modified Grain method)
    Subcooled liquid VP: 0.0056 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):  7.859
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.628 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-005  atm-m3/mole
   Group Method:   8.48E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.225E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -2.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8056
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4830  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5276  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5115
   Biowin6 (MITI Non-Linear Model):   0.5259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3632
 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):  0.747 Pa (0.0056 mm Hg)
  Log Koa (Koawin est  ): 7.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.02E-006 
       Octanol/air (Koa) model:  5.52E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000145 
       Mackay model           :  0.000321 
       Octanol/air (Koa) model:  0.000441 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.0369 E-12 cm3/molecule-sec
      Half-Life =     0.324 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.885 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000233 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1285
      Log Koc:  3.109 

 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 = 2.657 (BCF = 454.2)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      100.1  hours   (4.173 days)
    Half-Life from Model Lake :       1212  hours   (50.51 days)

 Removal In Wastewater Treatment:
    Total removal:              48.68  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.98  percent
    Total to Air:                0.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.305           7.77         1000       
   Water     15.4            900          1000       
   Soil      75.9            1.8e+003     1000       
   Sediment  8.4             8.1e+003     0          
     Persistence Time: 1.14e+003 hr




                    

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