ChemSpider 2D Image | 2-Benzylidenenonanal | C16H22O

2-Benzylidenenonanal

  • Molecular FormulaC16H22O
  • Average mass230.345 Da
  • Monoisotopic mass230.167068 Da
  • ChemSpider ID80574

More details:

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

2-(Phenylmethylene)nonanal
20175-19-3 [RN]
2-Benzylidenenonanal [ACD/IUPAC Name]
2-Benzylidènenonanal [French] [ACD/IUPAC Name]
2-Benzylidennonanal [German] [ACD/IUPAC Name]
Nonanal, 2-(phenylmethylene)- [ACD/Index Name]
α-Heptylcinnamaldehyde

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 350.4±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.5±3.0 kJ/mol
Flash Point: 149.5±14.6 °C
Index of Refraction: 1.526
Molar Refractivity: 74.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.86
ACD/LogD (pH 5.5): 5.57
ACD/BCF (pH 5.5): 10136.90
ACD/KOC (pH 5.5): 25645.79
ACD/LogD (pH 7.4): 5.57
ACD/BCF (pH 7.4): 10136.90
ACD/KOC (pH 7.4): 25645.79
Polar Surface Area: 17 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 243.1±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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000189  (Modified Grain method)
    Subcooled liquid VP: 0.000356 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):  0.8812
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6828 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-005  atm-m3/mole
   Group Method:   2.03E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.501E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -3.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1590
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0328  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9860  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7824
   Biowin6 (MITI Non-Linear Model):   0.8635
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3848
 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):  0.0475 Pa (0.000356 mm Hg)
  Log Koa (Koawin est  ): 8.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.32E-005 
       Octanol/air (Koa) model:  8.95E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00228 
       Mackay model           :  0.00503 
       Octanol/air (Koa) model:  0.00711 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.3743 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.277 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.184000 E-17 cm3/molecule-sec
      Half-Life =     0.525 Days (at 7E11 mol/cm3)
      Half-Life =     12.593 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00365 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7423
      Log Koc:  3.871 

 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 = 3.390 (BCF = 2456)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      45.32  hours   (1.888 days)
    Half-Life from Model Lake :      621.7  hours   (25.9 days)

 Removal In Wastewater Treatment:
    Total removal:              85.39  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.56  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.249           3.34         1000       
   Water     14.4            360          1000       
   Soil      53.9            720          1000       
   Sediment  31.5            3.24e+003    0          
     Persistence Time: 643 hr

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