ChemSpider 2D Image | 4-Isopropylcinnamaldehyde | C12H14O

4-Isopropylcinnamaldehyde

  • Molecular FormulaC12H14O
  • Average mass174.239 Da
  • Monoisotopic mass174.104462 Da
  • ChemSpider ID4510995

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(4-Isopropylphenyl)acrylaldehyd [German] [ACD/IUPAC Name]
(2E)-3-(4-Isopropylphenyl)acrylaldehyde [ACD/IUPAC Name]
(2E)-3-(4-Isopropylphényl)acrylaldéhyde [French] [ACD/IUPAC Name]
230-230-9 [EINECS]
2-Propenal, 3-[4-(1-methylethyl)phenyl]-, (2E)- [ACD/Index Name]
4-Isopropylcinnamaldehyde
86604-05-9 [RN]
(E)-3-(4-isopropylphenyl)acrylaldehyde
2-Propenal,3-[4-(1-methylethyl)phenyl]-, (2E)-
3-(4-Isopropylphenyl)acrylaldehyde [ACD/IUPAC Name]
More...

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

NSC22284 [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: 287.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.6±3.0 kJ/mol
Flash Point: 111.3±14.1 °C
Index of Refraction: 1.549
Molar Refractivity: 56.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 94.12
ACD/KOC (pH 5.5): 900.29
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 94.12
ACD/KOC (pH 7.4): 900.29
Polar Surface Area: 17 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 177.8±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00946  (Modified Grain method)
    Subcooled liquid VP: 0.0101 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):  93.9
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  187.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-006  atm-m3/mole
   Group Method:   7.73E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.310E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -3.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0039
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7616  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7245  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6415
   Biowin6 (MITI Non-Linear Model):   0.7461
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1894
 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):  1.35 Pa (0.0101 mm Hg)
  Log Koa (Koawin est  ): 7.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-006 
       Octanol/air (Koa) model:  3.58E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.05E-005 
       Mackay model           :  0.000178 
       Octanol/air (Koa) model:  0.000286 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.6777 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  45.2617 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.007 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.836 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.168000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.336000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     6.821 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     3.411 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.000129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  548.9
      Log Koc:  2.739 

 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 = 1.821 (BCF = 66.22)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1001  hours   (41.71 days)
    Half-Life from Model Lake : 1.103E+004  hours   (459.7 days)

 Removal In Wastewater Treatment:
    Total removal:               8.80  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.61  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.534           5.8          1000       
   Water     24.6            360          1000       
   Soil      74.2            720          1000       
   Sediment  0.69            3.24e+003    0          
     Persistence Time: 470 hr

Click to predict properties on the Chemicalize site


Advertisement