ChemSpider 2D Image | 4U37UX0E1E | C13H18O

4U37UX0E1E

  • Molecular FormulaC13H18O
  • Average mass190.281 Da
  • Monoisotopic mass190.135757 Da
  • ChemSpider ID451801

More details:






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

103-95-7 [RN]
203-161-7 [EINECS]
229-695-0 [EINECS]
2-Methyl-3-(p-​isopropylphenyl)​propionaldehyde
3-(4-Isopropylphenyl)-2-methylpropanal [ACD/IUPAC Name]
3-(4-Isopropylphenyl)-2-methylpropanal [German] [ACD/IUPAC Name]
3-(4-Isopropylphényl)-2-méthylpropanal [French] [ACD/IUPAC Name]
4U37UX0E1E
Benzenepropanal, α-methyl-4-(1-methylethyl)- [ACD/Index Name]
More...

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

1GQV079EIE [DBID]
AI3-03941 [DBID]
BRN 2047689 [DBID]
MFCD00024160 [DBID]
W274305_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1464 (estimated with error: 45) NIST Spectra mainlib_134020, replib_285417, replib_109256
      1436.5 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 103957; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
    • Retention Index (Linear):

      1424.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 300 C; CAS no: 103957; Active phase: DB-1; Data type: Linear RI; Authors: Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K., Retention index of essential oil in temperature-programmed capillary column gas chromatography, Acta Pharm. Sin., 24(11), 1989, 847-852.) NIST Spectra nist ri
      1424.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 300 C; CAS no: 103957; Active phase: DB-1; Data type: Linear RI; Authors: Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K., Retention index of essential oil in temperature-programmed capillary column gas chromatography, Acta Pharm. Sin., 24(11), 1989, 847-852.) NIST Spectra nist ri
      1433 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 103957; Active phase: DB-5; Data type: Linear RI; Authors: Konig, W.A.; Joulain, D.; Hochmuth, D.H., GC/MS Library: Terpenoids and Related Constituents of Essential Oils, 2006.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 266.1±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: 116.7±10.2 °C
Index of Refraction: 1.497
Molar Refractivity: 59.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 324.57
ACD/KOC (pH 5.5): 2183.72
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 324.57
ACD/KOC (pH 7.4): 2183.72
Polar Surface Area: 17 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 203.0±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  22.7  (Modified Grain method)
    BP  (exp database):  108.25 deg C
    Subcooled liquid VP: 24.7 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):  22.59
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.048 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-005  atm-m3/mole
   Group Method:   8.88E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.516E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -3.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.024
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0509
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6513  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6328  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4754
   Biowin6 (MITI Non-Linear Model):   0.5873
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0308
 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):  3.29E+003 Pa (24.7 mm Hg)
  Log Koa (Koawin est  ): 7.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.11E-010 
       Octanol/air (Koa) model:  2.59E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.29E-008 
       Mackay model           :  7.29E-008 
       Octanol/air (Koa) model:  0.000207 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.8276 E-12 cm3/molecule-sec
      Half-Life =     0.307 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.685 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.29E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  889
      Log Koc:  2.949 

 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 = 2.308 (BCF = 203.3)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  8.88E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      92.36  hours   (3.848 days)
    Half-Life from Model Lake :       1123  hours   (46.8 days)

 Removal In Wastewater Treatment:
    Total removal:              26.44  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.79  percent
    Total to Air:                0.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.31            7.37         1000       
   Water     16.7            900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  3.19            8.1e+003     0          
     Persistence Time: 1.08e+003 hr




                    

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