ChemSpider 2D Image | 2,4,4,7-tetramethylnona-6,8-dien-3-one oxime | C13H23NO

2,4,4,7-tetramethylnona-6,8-dien-3-one oxime

  • Molecular FormulaC13H23NO
  • Average mass209.328 Da
  • Monoisotopic mass209.177963 Da
  • ChemSpider ID4896503

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E,6E)-N-Hydroxy-2,4,4,7-tetramethyl-6,8-nonadien-3-imin [German] [ACD/IUPAC Name]
(3E,6E)-N-Hydroxy-2,4,4,7-tetramethyl-6,8-nonadien-3-imine [ACD/IUPAC Name]
(3E,6E)-N-Hydroxy-2,4,4,7-tétraméthyl-6,8-nonadién-3-imine [French] [ACD/IUPAC Name]
2,4,4,7-tetramethylnona-6,8-dien-3-one oxime
6,8-Nonadien-3-one, 2,4,4,7-tetramethyl-, oxime, (3E,6E)- [ACD/Index Name]
(E)-N-[(6E)-2,4,4,7-TETRAMETHYLNONA-6,8-DIEN-3-YLIDENE]HYDROXYLAMINE
81783-01-9 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 306.6±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 60.2±6.0 kJ/mol
Flash Point: 185.2±11.3 °C
Index of Refraction: 1.452
Molar Refractivity: 65.8±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 347.91
ACD/KOC (pH 5.5): 2295.03
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 347.91
ACD/KOC (pH 7.4): 2295.00
Polar Surface Area: 33 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 26.1±7.0 dyne/cm
Molar Volume: 244.0±7.0 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) =  5.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000213  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.6053
       log Kow used: 5.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.36E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.692E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.63  (KowWin est)
  Log Kaw used:  -2.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4640
   Biowin2 (Non-Linear Model)     :   0.1562
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5244  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3923  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1825
   Biowin6 (MITI Non-Linear Model):   0.0706
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3300
 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):  0.0284 Pa (0.000213 mm Hg)
  Log Koa (Koawin est  ): 8.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000106 
       Octanol/air (Koa) model:  3.06E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0038 
       Mackay model           :  0.00838 
       Octanol/air (Koa) model:  0.00244 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.3401 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.877 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    18.000000 E-17 cm3/molecule-sec
      Half-Life =     0.064 Days (at 7E11 mol/cm3)
      Half-Life =      1.528 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00609 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.836E+004
      Log Koc:  4.264 

 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 = 3.638 (BCF = 4342)
       log Kow used: 5.63 (estimated)

 Volatilization from Water:
    Henry LC:  8.36E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.61  hours
    Half-Life from Model Lake :        248  hours   (10.33 days)

 Removal In Wastewater Treatment:
    Total removal:              89.76  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.81  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0244          0.817        1000       
   Water     5.8             900          1000       
   Soil      47              1.8e+003     1000       
   Sediment  47.2            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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