ChemSpider 2D Image | 2-(9-Decen-1-yl)-5-ethyl-5-nitro-1,3-dioxane | C16H29NO4

2-(9-Decen-1-yl)-5-ethyl-5-nitro-1,3-dioxane

  • Molecular FormulaC16H29NO4
  • Average mass299.406 Da
  • Monoisotopic mass299.209656 Da
  • ChemSpider ID199282

More details:

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

1,3-Dioxane, 2-(9-decen-1-yl)-5-ethyl-5-nitro- [ACD/Index Name]
2-(9-Decen-1-yl)-5-ethyl-5-nitro-1,3-dioxan [German] [ACD/IUPAC Name]
2-(9-Decen-1-yl)-5-ethyl-5-nitro-1,3-dioxane [ACD/IUPAC Name]
2-(9-Décén-1-yl)-5-éthyl-5-nitro-1,3-dioxane [French] [ACD/IUPAC Name]
2-(dec-9-en-1-yl)-5-ethyl-5-nitro-1,3-dioxane
2-dec-9-enyl-5-ethyl-5-nitro-1,3-dioxane
5445-63-6 [RN]
6306-92-9 [RN]

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

NSC22107 [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: 390.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 135.5±28.5 °C
Index of Refraction: 1.479
Molar Refractivity: 83.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.63
ACD/LogD (pH 5.5): 4.96
ACD/BCF (pH 5.5): 3445.19
ACD/KOC (pH 5.5): 11844.92
ACD/LogD (pH 7.4): 4.96
ACD/BCF (pH 7.4): 3445.19
ACD/KOC (pH 7.4): 11844.92
Polar Surface Area: 64 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 36.8±5.0 dyne/cm
Molar Volume: 294.2±5.0 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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.31E-006  (Modified Grain method)
    Subcooled liquid VP: 4.92E-005 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):  0.3384
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.274 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.018E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -4.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.701
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2736
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3080  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2428  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4076
   Biowin6 (MITI Non-Linear Model):   0.1653
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2795
 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):  0.00656 Pa (4.92E-005 mm Hg)
  Log Koa (Koawin est  ): 9.701
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000457 
       Octanol/air (Koa) model:  0.00123 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0162 
       Mackay model           :  0.0353 
       Octanol/air (Koa) model:  0.0898 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.0970 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.669 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0258 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  718.3
      Log Koc:  2.856 

 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 = 2.063 (BCF = 115.5)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2682  hours   (111.7 days)
    Half-Life from Model Lake :  2.94E+004  hours   (1225 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       0.136           4.33         1000       
   Water     12.4            900          1000       
   Soil      65.1            1.8e+003     1000       
   Sediment  22.3            8.1e+003     0          
     Persistence Time: 1.38e+003 hr

Click to predict properties on the Chemicalize site


Advertisement