ChemSpider 2D Image | (S)-2-phenylpropanal | C9H10O

(S)-2-phenylpropanal

  • Molecular FormulaC9H10O
  • Average mass134.175 Da
  • Monoisotopic mass134.073166 Da
  • ChemSpider ID4586061

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-Phenylpropanal [ACD/IUPAC Name]
(2S)-2-Phenylpropanal [German] [ACD/IUPAC Name]
(2S)-2-Phénylpropanal [French] [ACD/IUPAC Name]
(S)-2-phenylpropanal
Benzeneacetaldehyde, α-methyl-, (αS)- [ACD/Index Name]
(2R)-2-Phenylpropanal [ACD/IUPAC Name]
(2R)-2-phenylpropionaldehyde
(2S)-2-PHENYLPROPANAL|(2S)-2-PHENYLPROPANAL
(S)-2-PHENYLPROPIONALDEHYDE
1LP
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01571238 [DBID]
ZINC02041189 [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: 202.3±9.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.9±3.0 kJ/mol
    Flash Point: 76.1±0.0 °C
    Index of Refraction: 1.506
    Molar Refractivity: 40.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.13
    ACD/LogD (pH 5.5): 1.96
    ACD/BCF (pH 5.5): 18.03
    ACD/KOC (pH 5.5): 275.87
    ACD/LogD (pH 7.4): 1.96
    ACD/BCF (pH 7.4): 18.03
    ACD/KOC (pH 7.4): 275.87
    Polar Surface Area: 17 Å2
    Polarizability: 16.1±0.5 10-24cm3
    Surface Tension: 34.3±3.0 dyne/cm
    Molar Volume: 136.8±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.303  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  203.5 deg C
    VP  (exp database):  2.70E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1877
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2594.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.27E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.850E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -3.527  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1511
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8721  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7871  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7561
   Biowin6 (MITI Non-Linear Model):   0.9071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5387
 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):  36 Pa (0.27 mm Hg)
  Log Koa (Koawin est  ): 5.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33E-008 
       Octanol/air (Koa) model:  7.53E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.01E-006 
       Mackay model           :  6.67E-006 
       Octanol/air (Koa) model:  6.03E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.3713 E-12 cm3/molecule-sec
      Half-Life =     0.391 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.689 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.84E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  99.63
      Log Koc:  1.998 

 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 = 0.809 (BCF = 6.439)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  7.27E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      94.47  hours   (3.936 days)
    Half-Life from Model Lake :       1128  hours   (46.99 days)

 Removal In Wastewater Treatment:
    Total removal:               2.61  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.11  percent
    Total to Air:                0.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.05            9.38         1000       
   Water     32.2            360          1000       
   Soil      66.6            720          1000       
   Sediment  0.109           3.24e+003    0          
     Persistence Time: 406 hr

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