ChemSpider 2D Image | 5-Methyl-5-nitro-2-(3-nitrophenyl)-1,3-dioxane | C11H12N2O6

5-Methyl-5-nitro-2-(3-nitrophenyl)-1,3-dioxane

  • Molecular FormulaC11H12N2O6
  • Average mass268.223 Da
  • Monoisotopic mass268.069550 Da
  • ChemSpider ID210865

More details:

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

1,3-Dioxane, 5-methyl-5-nitro-2-(3-nitrophenyl)- [ACD/Index Name]
5-Methyl-5-nitro-2-(3-nitro-phenyl)-[1,3]dioxane
5-Methyl-5-nitro-2-(3-nitrophenyl)-1,3-dioxan [German] [ACD/IUPAC Name]
5-Methyl-5-nitro-2-(3-nitrophenyl)-1,3-dioxane [ACD/IUPAC Name]
5-Méthyl-5-nitro-2-(3-nitrophényl)-1,3-dioxane [French] [ACD/IUPAC Name]
299931-06-9 [RN]
AC1L670N
AGN-PC-0JOFYS
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
CTK5I3744
More...

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

AE-641/32253006 [DBID]
BAS 00023486 [DBID]
NSC48563 [DBID]
ZINC01679855 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 417.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 190.9±30.7 °C
Index of Refraction: 1.579
Molar Refractivity: 63.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 24.05
ACD/KOC (pH 5.5): 338.98
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 24.05
ACD/KOC (pH 7.4): 338.98
Polar Surface Area: 110 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 57.4±5.0 dyne/cm
Molar Volume: 190.8±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-006  (Modified Grain method)
    Subcooled liquid VP: 2.39E-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):  799.4
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1315.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.16E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.550E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -9.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.684
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5638
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2074  (months      )
   Biowin4 (Primary Survey Model) :   3.1794  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1399
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8949
 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):  0.00319 Pa (2.39E-005 mm Hg)
  Log Koa (Koawin est  ): 10.684
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000941 
       Octanol/air (Koa) model:  0.0119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0329 
       Mackay model           :  0.07 
       Octanol/air (Koa) model:  0.487 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2489 E-12 cm3/molecule-sec
      Half-Life =     1.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.878 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0515 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.59
      Log Koc:  1.575 

 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 = 0.183 (BCF = 1.523)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  7.16E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.339E+008  hours   (5.58E+006 days)
    Half-Life from Model Lake : 1.461E+009  hours   (6.087E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       7.63e-005       27.7         1000       
   Water     41.2            1.44e+003    1000       
   Soil      58.7            2.88e+003    1000       
   Sediment  0.0914          1.3e+004     0          
     Persistence Time: 1.33e+003 hr

Click to predict properties on the Chemicalize site


Advertisement