ChemSpider 2D Image | 2-Phenyl-4-pentenal | C11H12O

2-Phenyl-4-pentenal

  • Molecular FormulaC11H12O
  • Average mass160.212 Da
  • Monoisotopic mass160.088821 Da
  • ChemSpider ID489034

More details:

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

24401-36-3 [RN]
246-224-4 [EINECS]
2-Phenyl-4-pentenal [ACD/IUPAC Name]
2-Phenyl-4-pentenal [German] [ACD/IUPAC Name]
2-Phényl-4-penténal [French] [ACD/IUPAC Name]
2-Phenylpent-4-enal
4-Pentenal, 2-phenyl-
Benzeneacetaldehyde, α-2-propen-1-yl- [ACD/Index Name]
(??)-2-Phenyl-4-pentenal
122800-80-0 [RN]
More...

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

C035830O9S [DBID]
UNII:C035830O9S [DBID]
FEMA No. 3519 [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: 240.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.7±3.0 kJ/mol
Flash Point: 108.6±10.2 °C
Index of Refraction: 1.514
Molar Refractivity: 49.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 50.69
ACD/KOC (pH 5.5): 578.11
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 50.69
ACD/KOC (pH 7.4): 578.11
Polar Surface Area: 17 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 164.9±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0352  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  274.5
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  270.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.55E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.703E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -3.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1387
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8146  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7496  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7462
   Biowin6 (MITI Non-Linear Model):   0.8831
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4237
 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):  4.55 Pa (0.0341 mm Hg)
  Log Koa (Koawin est  ): 6.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.6E-007 
       Octanol/air (Koa) model:  4.06E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.38E-005 
       Mackay model           :  5.28E-005 
       Octanol/air (Koa) model:  3.24E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.1181 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.247 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 3.83E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  355
      Log Koc:  2.550 

 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 = 1.460 (BCF = 28.85)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  9.55E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      78.89  hours   (3.287 days)
    Half-Life from Model Lake :      966.8  hours   (40.28 days)

 Removal In Wastewater Treatment:
    Total removal:               4.87  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.24  percent
    Total to Air:                0.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.399           3.76         1000       
   Water     25.6            360          1000       
   Soil      73.6            720          1000       
   Sediment  0.303           3.24e+003    0          
     Persistence Time: 447 hr

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