ChemSpider 2D Image | 5-Ethyl-5-nitro-2-undecyl-1,3-dioxane | C17H33NO4

5-Ethyl-5-nitro-2-undecyl-1,3-dioxane

  • Molecular FormulaC17H33NO4
  • Average mass315.448 Da
  • Monoisotopic mass315.240967 Da
  • ChemSpider ID210888

More details:

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

1,3-Dioxane, 5-ethyl-5-nitro-2-undecyl- [ACD/Index Name]
5-Ethyl-5-nitro-2-undecyl-1,3-dioxan [German] [ACD/IUPAC Name]
5-Ethyl-5-nitro-2-undecyl-1,3-dioxane [ACD/IUPAC Name]
5-Éthyl-5-nitro-2-undécyl-1,3-dioxane [French] [ACD/IUPAC Name]

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

NSC48581 [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: 407.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 137.6±29.3 °C
Index of Refraction: 1.472
Molar Refractivity: 88.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.67
ACD/LogD (pH 5.5): 6.31
ACD/BCF (pH 5.5): 36657.93
ACD/KOC (pH 5.5): 64359.81
ACD/LogD (pH 7.4): 6.31
ACD/BCF (pH 7.4): 36657.93
ACD/KOC (pH 7.4): 64359.81
Polar Surface Area: 64 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 36.6±5.0 dyne/cm
Molar Volume: 315.1±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) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-006  (Modified Grain method)
    Subcooled liquid VP: 2.47E-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):  0.07932
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37672 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.73E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.053E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -4.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1729
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5709  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4888  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4405
   Biowin6 (MITI Non-Linear Model):   0.2159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4042
 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):  0.00329 Pa (2.47E-005 mm Hg)
  Log Koa (Koawin est  ): 10.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000911 
       Octanol/air (Koa) model:  0.00288 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0319 
       Mackay model           :  0.0679 
       Octanol/air (Koa) model:  0.187 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.7903 E-12 cm3/molecule-sec
      Half-Life =     0.431 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.177 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0499 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1325
      Log Koc:  3.122 

 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 = 2.546 (BCF = 351.4)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  6.73E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1547  hours   (64.46 days)
    Half-Life from Model Lake : 1.702E+004  hours   (709.4 days)

 Removal In Wastewater Treatment:
    Total removal:              88.41  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.66  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       0.209           10.4         1000       
   Water     7.04            900          1000       
   Soil      46.9            1.8e+003     1000       
   Sediment  45.9            8.1e+003     0          
     Persistence Time: 1.95e+003 hr

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