ChemSpider 2D Image | (2E,4E,6E)-7-(Dimethylamino)-2,4,6-heptatrienal | C9H13NO

(2E,4E,6E)-7-(Dimethylamino)-2,4,6-heptatrienal

  • Molecular FormulaC9H13NO
  • Average mass151.206 Da
  • Monoisotopic mass151.099716 Da
  • ChemSpider ID4575596

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,4E,6E)-7-(Dimethylamino)-2,4,6-heptatrienal [ACD/IUPAC Name]
(2E,4E,6E)-7-(Dimethylamino)-2,4,6-heptatrienal [German] [ACD/IUPAC Name]
(2E,4E,6E)-7-(Diméthylamino)-2,4,6-heptatriénal [French] [ACD/IUPAC Name]
2,4,6-Heptatrienal, 7-(dimethylamino)-, (2E,4E,6E)- [ACD/Index Name]
(2E,4E,6E)-7-(dimethylamino)hepta-2,4,6-trienal
13044-92-3 [RN]
39787-33-2 [RN]
7-Dimethylamino-hepta-2,4,6-trienal
N,N-Dimethylamino-2,4,6-heptatriene-7al
N,N-Dimethylamino-2,4,6-heptatriene-7-al

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

Density: 0.9±0.1 g/cm3
Boiling Point: 254.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.2±3.0 kJ/mol
Flash Point: 91.1±12.0 °C
Index of Refraction: 1.500
Molar Refractivity: 47.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.75
ACD/LogD (pH 5.5): -0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.12
ACD/LogD (pH 7.4): 0.89
ACD/BCF (pH 7.4): 2.53
ACD/KOC (pH 7.4): 60.52
Polar Surface Area: 20 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 32.0±3.0 dyne/cm
Molar Volume: 162.5±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) =  0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  232.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0672  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.433e+005
       log Kow used: 0.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6693e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.91E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.330E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (KowWin est)
  Log Kaw used:  -5.617  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.467
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7549
   Biowin2 (Non-Linear Model)     :   0.9970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6325  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5382  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6268
   Biowin6 (MITI Non-Linear Model):   0.5682
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7165
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.48 Pa (0.0636 mm Hg)
  Log Koa (Koawin est  ): 6.467
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.54E-007 
       Octanol/air (Koa) model:  7.19E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.28E-005 
       Mackay model           :  2.83E-005 
       Octanol/air (Koa) model:  5.76E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.2096 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 159.0856 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.827 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.807 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.217100 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.304600 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     5.279 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     3.762 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 2.05E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  71.3
      Log Koc:  1.853 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.85 (estimated)

 Volatilization from Water:
    Henry LC:  5.91E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.218E+004  hours   (507.6 days)
    Half-Life from Model Lake :  1.33E+005  hours   (5542 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.118           1.63         1000       
   Water     49.3            900          1000       
   Soil      50.5            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 633 hr

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