ChemSpider 2D Image | Jasmonal | C14H18O

Jasmonal

  • Molecular FormulaC14H18O
  • Average mass202.292 Da
  • Monoisotopic mass202.135757 Da
  • ChemSpider ID1361549

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-Benzylideneheptanal [ACD/IUPAC Name]
(2Z)-2-Benzylidèneheptanal [French] [ACD/IUPAC Name]
(2Z)-2-Benzylidenheptanal [German] [ACD/IUPAC Name]
(2Z)-2-pentyl-3-phenylacrylaldehyde
(Z)-?-amylcinnamaldehyde
101365-33-7 [RN]
1-Heptene-1-phenyl-2-carboxaldehyde
204-541-5 [EINECS]
Heptanal, 2-(phenylmethylene)-, (2Z)- [ACD/Index Name]
Jasmonal
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

06T2G22P2C [DBID]
AI3-00658 [DBID]
BRN 0511292 [DBID]
C12288 [DBID]
CCRIS 1342 [DBID]
FEMA No. 2061 [DBID]
MFCD00006988 [DBID] [MDL number]
NSC 6649 [DBID]
UNII:06T2G22P2C [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: 288.5±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.8±3.0 kJ/mol
    Flash Point: 131.1±14.6 °C
    Index of Refraction: 1.534
    Molar Refractivity: 65.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.80
    ACD/LogD (pH 5.5): 4.57
    ACD/BCF (pH 5.5): 1738.05
    ACD/KOC (pH 5.5): 7258.27
    ACD/LogD (pH 7.4): 4.57
    ACD/BCF (pH 7.4): 1738.05
    ACD/KOC (pH 7.4): 7258.27
    Polar Surface Area: 17 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 35.9±3.0 dyne/cm
    Molar Volume: 210.1±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000452  (Modified Grain method)
    MP  (exp database):  80 deg C
    Subcooled liquid VP: 0.00151 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):  8.545
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.526 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.80E-006  atm-m3/mole
   Group Method:   1.02E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.408E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -3.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1724
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0948  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0265  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7671
   Biowin6 (MITI Non-Linear Model):   0.8576
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3328
 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):  0.201 Pa (0.00151 mm Hg)
  Log Koa (Koawin est  ): 7.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E-005 
       Octanol/air (Koa) model:  1.64E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000538 
       Mackay model           :  0.00119 
       Octanol/air (Koa) model:  0.00131 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.5482 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.397 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): 0.000864 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2182
      Log Koc:  3.339 

 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 = 2.634 (BCF = 430.4)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      83.09  hours   (3.462 days)
    Half-Life from Model Lake :       1026  hours   (42.74 days)

 Removal In Wastewater Treatment:
    Total removal:              47.10  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.35  percent
    Total to Air:                0.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.337           3.47         1000       
   Water     22.4            360          1000       
   Soil      71.4            720          1000       
   Sediment  5.87            3.24e+003    0          
     Persistence Time: 485 hr

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