ChemSpider 2D Image | 1-(1,3-Dinitro-2-propanyl)-2-ethyl-3,4-dimethoxybenzene | C13H18N2O6

1-(1,3-Dinitro-2-propanyl)-2-ethyl-3,4-dimethoxybenzene

  • Molecular FormulaC13H18N2O6
  • Average mass298.292 Da
  • Monoisotopic mass298.116486 Da
  • ChemSpider ID1737128

More details:

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

1-(1,3-Dinitro-2-propanyl)-2-ethyl-3,4-dimethoxybenzene [ACD/IUPAC Name]
1-(1,3-Dinitro-2-propanyl)-2-éthyl-3,4-diméthoxybenzène [French] [ACD/IUPAC Name]
1-(1,3-Dinitro-2-propanyl)-2-ethyl-3,4-dimethoxybenzol [German] [ACD/IUPAC Name]
Benzene, 2-ethyl-3,4-dimethoxy-1-[2-nitro-1-(nitromethyl)ethyl]- [ACD/Index Name]
1-(1,3-dinitropropan-2-yl)-2-ethyl-3,4-dimethoxybenzene
2-Ethyl-3,4-dimethoxy-1-(2-nitro-1-nitromethyl-ethyl)-benzene
2-ethyl-3,4-dimethoxy-1-[2-nitro-1-(nitromethyl)ethyl]benzene
329267-61-0 [RN]
MFCD02709660
VS-12492

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

ZINC03199840 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 437.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.4±3.0 kJ/mol
    Flash Point: 182.1±30.7 °C
    Index of Refraction: 1.525
    Molar Refractivity: 75.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.01
    ACD/LogD (pH 5.5): 2.29
    ACD/BCF (pH 5.5): 32.00
    ACD/KOC (pH 5.5): 413.80
    ACD/LogD (pH 7.4): 1.91
    ACD/BCF (pH 7.4): 13.38
    ACD/KOC (pH 7.4): 173.08
    Polar Surface Area: 110 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 42.9±3.0 dyne/cm
    Molar Volume: 245.9±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.24E-007  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  46.23
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3781 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-011  atm-m3/mole
   Group Method:   2.23E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.298E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -9.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.533
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9787
   Biowin2 (Non-Linear Model)     :   0.9882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2740  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4345  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2662
   Biowin6 (MITI Non-Linear Model):   0.1048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6114
 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):  0.00137 Pa (1.03E-005 mm Hg)
  Log Koa (Koawin est  ): 11.533
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00218 
       Octanol/air (Koa) model:  0.0838 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0731 
       Mackay model           :  0.149 
       Octanol/air (Koa) model:  0.87 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.6796 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.187 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2281
      Log Koc:  3.358 

 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 = 1.143 (BCF = 13.9)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.535E+006  hours   (1.889E+005 days)
    Half-Life from Model Lake : 4.947E+007  hours   (2.061E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       0.00205         4.38         1000       
   Water     17.3            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  0.117           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

    Click to predict properties on the Chemicalize site


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